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3-[(3R,4S)-1-(4-chloro-2-methoxybenzoyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

ChemBase ID: 410081
Molecular Formular: C20H29ClN2O4
Molecular Mass: 396.90826
Monoisotopic Mass: 396.1815851
SMILES and InChIs

SMILES:
C(=O)(c1c(cc(cc1)Cl)OC)N1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
Canonical SMILES:
OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1ccc(cc1OC)Cl
InChI:
InChI=1S/C20H29ClN2O4/c1-26-19-13-16(21)4-5-17(19)20(25)23-7-6-18(15(14-23)3-2-10-24)22-8-11-27-12-9-22/h4-5,13,15,18,24H,2-3,6-12,14H2,1H3/t15-,18+/m1/s1
InChIKey:
OPXSZGCVRGXPFR-QAPCUYQASA-N

Cite this record

CBID:410081 http://www.chembase.cn/molecule-410081.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(3R,4S)-1-(4-chloro-2-methoxybenzoyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
IUPAC Traditional name
3-[(3R,4S)-1-(4-chloro-2-methoxybenzoyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
Synonyms
3-[(3R*,4S*)-1-(4-chloro-2-methoxybenzoyl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 16.78565  H Acceptors
H Donor LogD (pH = 5.5) -0.6642505 
LogD (pH = 7.4) 1.0223253  Log P 1.4576997 
Molar Refractivity 106.2705 cm3 Polarizability 41.072056 Å3
Polar Surface Area 62.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.2  LOG S -3.12 
Polar Surface Area 62.24 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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