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125-53-1 molecular structure
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(1-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

ChemBase ID: 267
Molecular Formular: C20H28N2O3
Molecular Mass: 344.44792
Monoisotopic Mass: 344.20999277
SMILES and InChIs

SMILES:
OC(C1CCCCC1)(c1ccccc1)C(=O)OCC1=NCCCN1C
Canonical SMILES:
CN1CCCN=C1COC(=O)C(c1ccccc1)(C1CCCCC1)O
InChI:
InChI=1S/C20H28N2O3/c1-22-14-8-13-21-18(22)15-25-19(23)20(24,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2,4-5,9-10,17,24H,3,6-8,11-15H2,1H3
InChIKey:
DUDKAZCAISNGQN-UHFFFAOYSA-N

Cite this record

CBID:267 http://www.chembase.cn/molecule-267.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
IUPAC Traditional name
oxyphencyclimine preparation
Brand Name
Antulcus
Caridan
Cycmin
Daricol
Daricon
Dominil
Enterex
Gastrix
Manir
Naridan
Oximin
Setrol
Spazamin
Syklifen
Ulcociclinina
Vio-Thene
W-T Anticholinergic
Zamanil
Synonyms
Oxifencicliminum [INN-Spanish]
Oxiphencycliminum
Oxyphencyclimine Hydrochloride
Oxyphencycliminum [INN-Latin]
Oxyphencyclimine
CAS Number
125-53-1
PubChem SID
46507487
160963730
PubChem CID
4642

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
DrugBank DB00383 external link
PubChem 4642 external link
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 11.534397  H Acceptors
H Donor LogD (pH = 5.5) 0.33849546 
LogD (pH = 7.4) 1.6232712  Log P 2.624536 
Molar Refractivity 97.131 cm3 Polarizability 37.893944 Å3
Polar Surface Area 62.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 2.89  LOG S -3.78 
Solubility (Water) 5.67e-02 g/l 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Solubility
6.61 mg/L at 25oC expand Show data source
Hydrophobicity(logP)
3.7 expand Show data source

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB00383 external link
Item Information
Drug Groups approved
Description Oxyphencyclimine is an anticholinergic drug (trade name Daricon) used in treating peptic ulcers.
Indication For the treatment of peptic ulcer disease and the relief of smooth muscle spasms in gastrointestinal disorders.
Pharmacology Oxyphencyclimine is a synthetic anticholinergic agent which has been shown in experimental and clinical studies to have a pronounced antispasmodic and antisecretory effect on the gastrointestinal tract. Oxyphencyclimine is an antimuscarinic, anticholinergic drug.
Affected Organisms
Humans and other mammals

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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