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

• ChemBase编号: 597243
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: N1(CC(C(=O)NCCCN)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: NCCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C20H33N5O/c21-8-2-9-23-20(26)18-3-1-12-25(16-18)19-6-13-24(14-7-19)15-17-4-10-22-11-5-17/h4-5,10-11,18-19H,1-3,6-9,12-16,21H2,(H,23,26)
• InChIKey: HEZCJHNZOPAXHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.087688
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -8.047991
• LogD (pH = 7.4): -5.3969913
• Log P: -0.36749622
• 摩尔折射率: 105.6569 cm^3
• 极化性: 41.38441 Å^3
• 极化表面积: 74.49 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: -0.23
• LOG S: -1.64
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 7