3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(pyrrolidin-1-yl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase ID: 626778
• Molecular Formular: C27H37ClN4O
• Molecular Mass: 469.06188
• Monoisotopic Mass: 468.2655895
• SMILES: [C@H]1([C@H](N2CCCC2)CCN(C1)Cc1cc(Cl)ccc1)CCC(=O)N(CCc1ncccc1)C
• Canonical SMILES: Clc1cccc(c1)CN1CC[C@H]([C@H](C1)CCC(=O)N(CCc1ccccn1)C)N1CCCC1
• InChI: InChI=1S/C27H37ClN4O/c1-30(17-12-25-9-2-3-14-29-25)27(33)11-10-23-21-31(20-22-7-6-8-24(28)19-22)18-13-26(23)32-15-4-5-16-32/h2-3,6-9,14,19,23,26H,4-5,10-13,15-18,20-21H2,1H3/t23-,26+/m0/s1
• InChIKey: ZUPNHWKQRVPQRN-JYFHCDHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(pyrrolidin-1-yl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(pyrrolidin-1-yl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• Synonyms: 3-[(3S*,4R*)-1-(3-chlorobenzyl)-4-(1-pyrrolidinyl)-3-piperidinyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0654001
• LogD (pH = 7.4): 0.69989216
• Log P: 3.4652047
• Molar Refractivity: 135.9299 cm^3
• Polarizability: 53.156097 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.93
• LOG S: -3.81
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 9