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

• ChemBase编号: 746283
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: C1(C(=O)N(CCC)C)CN(C2CCN(Cc3cnccc3)CC2)CCC1
• Canonical SMILES: CCCN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C21H34N4O/c1-3-11-23(2)21(26)19-7-5-12-25(17-19)20-8-13-24(14-9-20)16-18-6-4-10-22-15-18/h4,6,10,15,19-20H,3,5,7-9,11-14,16-17H2,1-2H3
• InChIKey: FBERKQTWMHZLGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.125434
• LogD (pH = 7.4): -1.2645003
• Log P: 1.4725343
• 摩尔折射率: 107.011 cm^3
• 极化性: 41.70326 Å^3
• 极化表面积: 39.68 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: 0
• Log P: 1.49
• LOG S: -1.79
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6