1-{1-[2-(methylcarbamoyl)ethyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 535063
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(CCC(=O)NC)CC1
• Canonical SMILES: CNC(=O)CCN1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C21H33N5O2/c1-22-20(27)8-13-25-11-6-19(7-12-25)26-10-3-5-18(16-26)21(28)24-15-17-4-2-9-23-14-17/h2,4,9,14,18-19H,3,5-8,10-13,15-16H2,1H3,(H,22,27)(H,24,28)
• InChIKey: PDVLGVTWWXKKFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.387633
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.9412026
• LogD (pH = 7.4): -3.5129528
• Log P: -0.49874267
• 摩尔折射率: 110.3446 cm^3
• 极化性: 42.904972 Å^3
• 极化表面积: 77.57 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: -0.47
• LOG S: -1.63
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 7