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

• ChemBase ID: 420628
• Molecular Formular: C26H34ClN3O2
• Molecular Mass: 456.02006
• Monoisotopic Mass: 455.23395502
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1ccccc1)CCC(=O)NCc1c(Cl)cccc1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccccc1
• InChI: InChI=1S/C26H34ClN3O2/c27-24-9-5-4-8-22(24)18-28-26(31)11-10-23-20-29(19-21-6-2-1-3-7-21)13-12-25(23)30-14-16-32-17-15-30/h1-9,23,25H,10-20H2,(H,28,31)/t23-,25+/m0/s1
• InChIKey: UPZUMPYQGKCBKX-UKILVPOCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.104166
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.39902437
• LogD (pH = 7.4): 1.73888
• Log P: 3.5164187
• Molar Refractivity: 130.5464 cm^3
• Polarizability: 51.062763 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.42
• LOG S: -2.96
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 8