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142001-63-6 molecular structure
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N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-acetamido-4-phenylpiperidin-1-yl)butyl]-N-methylbenzamide

ChemBase ID: 129384
Molecular Formular: C31H35Cl2N3O2
Molecular Mass: 552.5345
Monoisotopic Mass: 551.21063274
SMILES and InChIs

SMILES:
Clc1ccc(cc1Cl)[C@H](CCN1CCC(c2ccccc2)(NC(=O)C)CC1)CN(C(=O)c1ccccc1)C
Canonical SMILES:
CC(=O)NC1(CCN(CC1)CC[C@@H](c1ccc(c(c1)Cl)Cl)CN(C(=O)c1ccccc1)C)c1ccccc1
InChI:
InChI=1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)/t26-/m1/s1
InChIKey:
PGKXDIMONUAMFR-AREMUKBSSA-N

Cite this record

CBID:129384 http://www.chembase.cn/molecule-129384.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-acetamido-4-phenylpiperidin-1-yl)butyl]-N-methylbenzamide
IUPAC Traditional name
saredutant
Synonyms
Saredutant
CAS Number
142001-63-6
PubChem SID
162223678
PubChem CID
104974
CHEMBL
308148
Chemspider ID
94726
IUPHAR ligand ID
2111
Wikipedia Title
Saredutant

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.019532  H Acceptors
H Donor LogD (pH = 5.5) 2.0361269 
LogD (pH = 7.4) 3.6147764  Log P 5.2523375 
Molar Refractivity 155.9629 cm3 Polarizability 60.20575 Å3
Polar Surface Area 52.65 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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