(3R,5R)-N-butyl-1-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 651784
• 分子式: C24H39N3O3
• 平均质量: 417.58476
• 单一同位素质量: 417.29914212
• SMILES: [C@H]1(C(=O)NCCCC)CN(C[C@H](C1)CN1CCCC1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: CCCCNC(=O)[C@H]1CN(C[C@H](C1)CN1CCCC1)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C24H39N3O3/c1-4-5-10-25-24(28)21-13-20(16-26-11-6-7-12-26)17-27(18-21)15-19-8-9-22(29-2)23(14-19)30-3/h8-9,14,20-21H,4-7,10-13,15-18H2,1-3H3,(H,25,28)/t20-,21-/m1/s1
• InChIKey: GLOYNHSUVXUKNO-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-N-butyl-1-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-N-butyl-1-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5R)-N-butyl-1-(3,4-dimethoxybenzyl)-5-(1-pyrrolidinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.617679
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5119987
• LogD (pH = 7.4): 0.03125676
• Log P: 2.6533456
• 摩尔折射率: 121.9168 cm^3
• 极化性: 47.63153 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.21
• LOG S: -1.99
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6