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

• ChemBase编号: 490868
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(CCC(=O)N)CC1
• Canonical SMILES: NC(=O)CCN1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C20H31N5O2/c21-19(26)7-12-24-10-5-18(6-11-24)25-9-2-4-17(15-25)20(27)23-14-16-3-1-8-22-13-16/h1,3,8,13,17-18H,2,4-7,9-12,14-15H2,(H2,21,26)(H,23,27)
• InChIKey: AAKCGXJNSBFIDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.440916
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.144327
• LogD (pH = 7.4): -3.7230055
• Log P: -0.7224187
• 摩尔折射率: 105.4479 cm^3
• 极化性: 41.064682 Å^3
• 极化表面积: 91.56 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: -1.13
• LOG S: -0.97
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 7