1-(1-propanoylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 570000
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(C(=O)CC)CC1
• Canonical SMILES: CCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C20H30N4O2/c1-2-19(25)23-11-7-18(8-12-23)24-10-4-6-17(15-24)20(26)22-14-16-5-3-9-21-13-16/h3,5,9,13,17-18H,2,4,6-8,10-12,14-15H2,1H3,(H,22,26)
• InChIKey: GKMHCWJNDXCFPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-propanoylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-propanoylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-propionyl-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.303408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.153289
• LogD (pH = 7.4): -1.8037195
• Log P: 0.29695803
• 摩尔折射率: 101.7398 cm^3
• 极化性: 39.536728 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.42
• LOG S: -0.87
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5