(3R,5R)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-methylpropyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 379654
• 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)NCC(C)C)CN(C[C@H](C1)CN1CCCC1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CN1C[C@@H](CN2CCCC2)C[C@H](C1)C(=O)NCC(C)C
• InChI: InChI=1S/C24H39N3O3/c1-18(2)13-25-24(28)21-11-20(15-26-9-5-6-10-26)16-27(17-21)14-19-7-8-22(29-3)23(12-19)30-4/h7-8,12,18,20-21H,5-6,9-11,13-17H2,1-4H3,(H,25,28)/t20-,21-/m1/s1
• InChIKey: QHYHGEOVEVZENV-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-methylpropyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-methylpropyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5R)-1-(3,4-dimethoxybenzyl)-N-isobutyl-5-(1-pyrrolidinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.607798
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5915945
• LogD (pH = 7.4): -0.04833905
• Log P: 2.5737498
• 摩尔折射率: 121.7874 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: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.5
• LOG S: -1.76
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6