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

• ChemBase编号: 661156
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(C(=O)CCC(=O)N)CC1
• Canonical SMILES: NC(=O)CCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C21H31N5O3/c22-19(27)6-7-20(28)25-12-8-18(9-13-25)26-11-3-4-16(15-26)21(29)24-14-17-5-1-2-10-23-17/h1-2,5,10,16,18H,3-4,6-9,11-15H2,(H2,22,27)(H,24,29)
• InChIKey: IJAKUXHFOGACFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1802845
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.696905
• LogD (pH = 7.4): -3.3821886
• Log P: -1.3041857
• 摩尔折射率: 109.3062 cm^3
• 极化性: 42.60996 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