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

• ChemBase ID: 591980
• Molecular Formular: C26H35N3O2
• Molecular Mass: 421.575
• Monoisotopic Mass: 421.27292738
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1ccccc1)CCC(=O)Nc1ccc(cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccccc1
• InChI: InChI=1S/C26H35N3O2/c1-21-7-10-24(11-8-21)27-26(30)12-9-23-20-28(19-22-5-3-2-4-6-22)14-13-25(23)29-15-17-31-18-16-29/h2-8,10-11,23,25H,9,12-20H2,1H3,(H,27,30)/t23-,25+/m0/s1
• InChIKey: IMOXVMLTASIDCI-UKILVPOCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5679
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19655217
• LogD (pH = 7.4): 1.9413521
• Log P: 3.7188907
• Molar Refractivity: 127.7286 cm^3
• Polarizability: 49.13022 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: 3.42
• LOG S: -3.49
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7