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

• ChemBase编号: 336296
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(CCC(=O)NC)CC1
• Canonical SMILES: CNC(=O)CCN1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C21H33N5O2/c1-22-20(27)9-14-25-12-7-19(8-13-25)26-11-4-5-17(16-26)21(28)24-15-18-6-2-3-10-23-18/h2-3,6,10,17,19H,4-5,7-9,11-16H2,1H3,(H,22,27)(H,24,28)
• InChIKey: WDKFZJGFAYXAHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355388
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.803551
• LogD (pH = 7.4): -3.412373
• Log P: -0.41727078
• 摩尔折射率: 109.8224 cm^3
• 极化性: 42.90581 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