2-(2-methoxyethyl)-N-(6-phenoxypyridin-3-yl)piperidine-1-carboxamide

• ChemBase编号: 532631
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(N1C(CCOC)CCCC1)Nc1cnc(Oc2ccccc2)cc1
• Canonical SMILES: COCCC1CCCCN1C(=O)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C20H25N3O3/c1-25-14-12-17-7-5-6-13-23(17)20(24)22-16-10-11-19(21-15-16)26-18-8-3-2-4-9-18/h2-4,8-11,15,17H,5-7,12-14H2,1H3,(H,22,24)
• InChIKey: GKMZQISCDUEAMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-N-(6-phenoxypyridin-3-yl)piperidine-1-carboxamide
• IUPAC传统名: 2-(2-methoxyethyl)-N-(6-phenoxypyridin-3-yl)piperidine-1-carboxamide
• 别名: 2-(2-methoxyethyl)-N-(6-phenoxypyridin-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.327059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1249385
• LogD (pH = 7.4): 3.1249475
• Log P: 3.1249526
• 摩尔折射率: 101.5096 cm^3
• 极化性: 38.63166 Å^3
• 极化表面积: 63.69 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: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.66
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6