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

• ChemBase ID: 775412
• Molecular Formular: C26H34ClN3O2
• Molecular Mass: 456.02006
• Monoisotopic Mass: 455.23395502
• SMILES: N1(C[C@@H]([C@H](N2CCOCC2)CC1)CCC(=O)Nc1cc(ccc1)C)Cc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccccc1Cl
• InChI: InChI=1S/C26H34ClN3O2/c1-20-5-4-7-23(17-20)28-26(31)10-9-22-19-29(18-21-6-2-3-8-24(21)27)12-11-25(22)30-13-15-32-16-14-30/h2-8,17,22,25H,9-16,18-19H2,1H3,(H,28,31)/t22-,25+/m0/s1
• InChIKey: BUOZGHNMCHJNCF-WIOPSUGQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.218665
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8865508
• LogD (pH = 7.4): 3.202314
• Log P: 4.3229356
• Molar Refractivity: 132.5334 cm^3
• Polarizability: 50.976196 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.13
• LOG S: -3.73
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7