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

• ChemBase ID: 372948
• Molecular Formular: C27H37ClN4O2
• Molecular Mass: 485.06128
• Monoisotopic Mass: 484.26050412
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1ccc(Cl)cc1)CCC(=O)N(CCc1ncccc1)C
• Canonical SMILES: Clc1ccc(cc1)CN1CC[C@H]([C@H](C1)CCC(=O)N(CCc1ccccn1)C)N1CCOCC1
• InChI: InChI=1S/C27H37ClN4O2/c1-30(14-11-25-4-2-3-13-29-25)27(33)10-7-23-21-31(20-22-5-8-24(28)9-6-22)15-12-26(23)32-16-18-34-19-17-32/h2-6,8-9,13,23,26H,7,10-12,14-21H2,1H3/t23-,26+/m0/s1
• InChIKey: QJDQDFXCPLKUAV-JYFHCDHNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.6567213
• LogD (pH = 7.4): 1.7176112
• Log P: 2.8409069
• Molar Refractivity: 137.4634 cm^3
• Polarizability: 53.842476 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.27
• LOG S: -2.54
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 9