N-propyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 750913
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1(CC(C(=O)NCCC)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: CCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C20H32N4O/c1-2-9-22-20(25)18-4-3-12-24(16-18)19-7-13-23(14-8-19)15-17-5-10-21-11-6-17/h5-6,10-11,18-19H,2-4,7-9,12-16H2,1H3,(H,22,25)
• InChIKey: NAKGBFYQXDQFHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-propyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-propyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-propyl-1'-(pyridin-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.107243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4231014
• LogD (pH = 7.4): -1.4961892
• Log P: 1.2488582
• 摩尔折射率: 102.1143 cm^3
• 极化性: 39.85904 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -1.43
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6