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

• ChemBase编号: 784637
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: C1(C(=O)N(CC)CC)CN(C2CCN(Cc3cnccc3)CC2)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)CC
• InChI: InChI=1S/C21H34N4O/c1-3-24(4-2)21(26)19-8-6-12-25(17-19)20-9-13-23(14-10-20)16-18-7-5-11-22-15-18/h5,7,11,15,19-20H,3-4,6,8-10,12-14,16-17H2,1-2H3
• InChIKey: PZHYPJPPXYHOIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N,N-diethyl-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): -3.2944512
• LogD (pH = 7.4): -1.3677937
• Log P: 1.3068198
• 摩尔折射率: 107.2356 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