N-(2-methoxyethyl)-1-(pyridin-2-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 347393
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(C1CN(c2ncccc2)CCC1)N(Cc1cnccc1)CCOC
• Canonical SMILES: COCCN(C(=O)C1CCCN(C1)c1ccccn1)Cc1cccnc1
• InChI: InChI=1S/C20H26N4O2/c1-26-13-12-24(15-17-6-4-9-21-14-17)20(25)18-7-5-11-23(16-18)19-8-2-3-10-22-19/h2-4,6,8-10,14,18H,5,7,11-13,15-16H2,1H3
• InChIKey: HSZGRADGTCBVJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-(pyridin-2-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-(pyridin-2-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: N-(2-methoxyethyl)-1-pyridin-2-yl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8353335
• LogD (pH = 7.4): 1.7426345
• Log P: 1.7873275
• 摩尔折射率: 101.9859 cm^3
• 极化性: 38.849277 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 1.0
• LOG S: -1.34
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7