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

• ChemBase编号: 533316
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(C(=O)CCCC)CC1
• Canonical SMILES: CCCCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C22H34N4O2/c1-2-3-8-21(27)25-13-9-20(10-14-25)26-12-5-7-19(17-26)22(28)24-16-18-6-4-11-23-15-18/h4,6,11,15,19-20H,2-3,5,7-10,12-14,16-17H2,1H3,(H,24,28)
• InChIKey: WFTCGEDGYXGQOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-pentanoylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-pentanoylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-pentanoyl-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): -2.2641518
• LogD (pH = 7.4): -0.9145822
• Log P: 1.1860954
• 摩尔折射率: 110.9418 cm^3
• 极化性: 43.21833 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -1.99
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7