N-[2-(methylamino)ethyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 831285
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: N1(CC(C(=O)NCCNC)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: CNCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H33N5O/c1-21-9-10-23-20(26)18-5-3-11-25(16-18)19-6-12-24(13-7-19)15-17-4-2-8-22-14-17/h2,4,8,14,18-19,21H,3,5-7,9-13,15-16H2,1H3,(H,23,26)
• InChIKey: JNZZCKWSNFUNQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(methylamino)ethyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[2-(methylamino)ethyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-[2-(methylamino)ethyl]-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.022934
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -7.760439
• LogD (pH = 7.4): -4.857774
• Log P: 0.005124425
• 摩尔折射率: 105.5661 cm^3
• 极化性: 41.384666 Å^3
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.07
• LOG S: -1.77
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 7