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

• ChemBase ID: 347242
• Molecular Formular: C27H37N3O3
• Molecular Mass: 451.60098
• Monoisotopic Mass: 451.28349206
• SMILES: [C@H]1([C@H](N2CCCC2)CCN(C1)Cc1ccccc1)CCC(=O)Nc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)CC[C@H]1CN(CC[C@H]1N1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C27H37N3O3/c1-32-25-12-11-23(18-26(25)33-2)28-27(31)13-10-22-20-29(19-21-8-4-3-5-9-21)17-14-24(22)30-15-6-7-16-30/h3-5,8-9,11-12,18,22,24H,6-7,10,13-17,19-20H2,1-2H3,(H,28,31)/t22-,24+/m0/s1
• InChIKey: GIGDOZRICHGTPS-LADGPHEKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 51.6968 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 14.319994
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6608685
• LogD (pH = 7.4): 0.55390805
• Log P: 3.5144246
• Molar Refractivity: 134.0803 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 3.32
• LOG S: -3.56