N-[2-chloro-5-(methylcarbamoyl)phenyl]-4-(6-methylpyridin-2-yl)piperazine-1-carboxamide

• ChemBase编号: 605150
• 分子式: C19H22ClN5O2
• 平均质量: 387.86328
• 单一同位素质量: 387.14620265
• SMILES: C(=O)(N1CCN(c2nc(ccc2)C)CC1)Nc1cc(C(=O)NC)ccc1Cl
• Canonical SMILES: CNC(=O)c1ccc(c(c1)NC(=O)N1CCN(CC1)c1cccc(n1)C)Cl
• InChI: InChI=1S/C19H22ClN5O2/c1-13-4-3-5-17(22-13)24-8-10-25(11-9-24)19(27)23-16-12-14(18(26)21-2)6-7-15(16)20/h3-7,12H,8-11H2,1-2H3,(H,21,26)(H,23,27)
• InChIKey: SSCZDIXUNQZFOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-chloro-5-(methylcarbamoyl)phenyl]-4-(6-methylpyridin-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[2-chloro-5-(methylcarbamoyl)phenyl]-4-(6-methylpyridin-2-yl)piperazine-1-carboxamide
• 别名: N-{2-chloro-5-[(methylamino)carbonyl]phenyl}-4-(6-methylpyridin-2-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.900783
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7390343
• LogD (pH = 7.4): 2.044047
• Log P: 2.2495189
• 摩尔折射率: 107.4677 cm^3
• 极化性: 39.340725 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.32
• LOG S: -3.15
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 3