N-(3-carbamoyl-4-methoxyphenyl)-4-[hydroxy(pyridin-2-yl)methyl]piperidine-1-carboxamide

• ChemBase编号: 704203
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: C(=O)(N1CCC(C(c2ncccc2)O)CC1)Nc1cc(C(=O)N)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N)NC(=O)N1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C20H24N4O4/c1-28-17-6-5-14(12-15(17)19(21)26)23-20(27)24-10-7-13(8-11-24)18(25)16-4-2-3-9-22-16/h2-6,9,12-13,18,25H,7-8,10-11H2,1H3,(H2,21,26)(H,23,27)
• InChIKey: WQPWTWDKXJDADH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-carbamoyl-4-methoxyphenyl)-4-[hydroxy(pyridin-2-yl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-(3-carbamoyl-4-methoxyphenyl)-4-[hydroxy(pyridin-2-yl)methyl]piperidine-1-carboxamide
• 别名: N-[3-(aminocarbonyl)-4-methoxyphenyl]-4-[hydroxy(pyridin-2-yl)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.023025
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.54725677
• LogD (pH = 7.4): 0.5959604
• Log P: 0.59662104
• 摩尔折射率: 105.1538 cm^3
• 极化性: 39.524334 Å^3
• 极化表面积: 117.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.15
• LOG S: -1.89
• 极化表面积: 117.78 Å^2
• 可自由旋转的化学键: 5