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

• ChemBase编号: 347242
• 分子式: C27H37N3O3
• 平均质量: 451.60098
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-benzyl-4-(pyrrolidin-1-yl)piperidin-3-yl]-N-(3,4-dimethoxyphenyl)propanamide
• IUPAC传统名: 3-[(3S,4R)-1-benzyl-4-(pyrrolidin-1-yl)piperidin-3-yl]-N-(3,4-dimethoxyphenyl)propanamide
• 别名: 3-[(3S*,4R*)-1-benzyl-4-(1-pyrrolidinyl)-3-piperidinyl]-N-(3,4-dimethoxyphenyl)propanamide

理论计算性质

JChem

• 极化性: 51.6968 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 14.319994
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6608685
• LogD (pH = 7.4): 0.55390805
• Log P: 3.5144246
• 摩尔折射率: 134.0803 cm^3

Provided by Chembridge

• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 3.32
• LOG S: -3.56