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

• ChemBase编号: 845070
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1)C(=O)CC
• Canonical SMILES: CCC(=O)C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C21H30N4O3/c1-2-19(26)21(28)24-12-8-18(9-13-24)25-11-5-6-16(15-25)20(27)23-14-17-7-3-4-10-22-17/h3-4,7,10,16,18H,2,5-6,8-9,11-15H2,1H3,(H,23,27)
• InChIKey: SUXQUJOYAPNDJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.21524
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4467995
• LogD (pH = 7.4): -0.76654553
• Log P: 0.66764957
• 摩尔折射率: 106.5636 cm^3
• 极化性: 41.46394 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.69
• LOG S: -1.44
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6