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

• ChemBase编号: 500843
• 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(CC2)Cc2ccncc2)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)CC
• InChI: InChI=1S/C21H34N4O/c1-3-24(4-2)21(26)19-6-5-13-25(17-19)20-9-14-23(15-10-20)16-18-7-11-22-12-8-18/h7-8,11-12,19-20H,3-6,9-10,13-17H2,1-2H3
• InChIKey: UULYZFQYPMQZSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N,N-diethyl-1'-(pyridin-4-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): -3.3840635
• LogD (pH = 7.4): -1.3963251
• Log P: 1.3068198
• 摩尔折射率: 107.2356 cm^3
• 极化性: 41.703 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