(3R,5R)-N-butyl-1-(pyridin-4-ylmethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 452122
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: [C@H]1(C(=O)NCCCC)CN(C[C@H](C1)CN1CCCC1)Cc1ccncc1
• Canonical SMILES: CCCCNC(=O)[C@H]1CN(C[C@H](C1)CN1CCCC1)Cc1ccncc1
• InChI: InChI=1S/C21H34N4O/c1-2-3-8-23-21(26)20-13-19(15-24-11-4-5-12-24)16-25(17-20)14-18-6-9-22-10-7-18/h6-7,9-10,19-20H,2-5,8,11-17H2,1H3,(H,23,26)/t19-,20-/m1/s1
• InChIKey: DJSXBAKJOJSMGC-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-N-butyl-1-(pyridin-4-ylmethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-N-butyl-1-(pyridin-4-ylmethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5R)-N-butyl-1-(4-pyridinylmethyl)-5-(1-pyrrolidinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.873062
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4939513
• LogD (pH = 7.4): -0.9012298
• Log P: 1.7510157
• 摩尔折射率: 106.8335 cm^3
• 极化性: 41.703 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -1.86
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6