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

• ChemBase编号: 546627
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(C(=O)CCC(=O)N)CC1
• Canonical SMILES: NC(=O)CCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C21H31N5O3/c22-19(27)5-6-20(28)25-11-7-18(8-12-25)26-10-2-4-17(15-26)21(29)24-14-16-3-1-9-23-13-16/h1,3,9,13,17-18H,2,4-8,10-12,14-15H2,(H2,22,27)(H,24,29)
• InChIKey: UOYHAANQYHAREO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.245405
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.8359046
• LogD (pH = 7.4): -3.486335
• Log P: -1.3856577
• 摩尔折射率: 109.8284 cm^3
• 极化性: 42.60913 Å^3
• 极化表面积: 108.63 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: -1.25
• LOG S: -1.07
• 极化表面积: 108.63 Å^2
• 可自由旋转的化学键: 7