4-(6-methylpyridin-2-yl)-N-[3-(methylsulfamoyl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 443261
• 分子式: C18H23N5O3S
• 平均质量: 389.47192
• 单一同位素质量: 389.15216062
• SMILES: S(=O)(=O)(c1cc(NC(=O)N2CCN(c3nc(ccc3)C)CC2)ccc1)NC
• Canonical SMILES: CNS(=O)(=O)c1cccc(c1)NC(=O)N1CCN(CC1)c1cccc(n1)C
• InChI: InChI=1S/C18H23N5O3S/c1-14-5-3-8-17(20-14)22-9-11-23(12-10-22)18(24)21-15-6-4-7-16(13-15)27(25,26)19-2/h3-8,13,19H,9-12H2,1-2H3,(H,21,24)
• InChIKey: BNXWKLWQZDKIMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-methylpyridin-2-yl)-N-[3-(methylsulfamoyl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-(6-methylpyridin-2-yl)-N-[3-(methylsulfamoyl)phenyl]piperazine-1-carboxamide
• 别名: N-{3-[(methylamino)sulfonyl]phenyl}-4-(6-methylpyridin-2-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.032987
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.10963084
• LogD (pH = 7.4): 1.19451
• Log P: 1.4008647
• 摩尔折射率: 105.7424 cm^3
• 极化性: 39.893448 Å^3
• 极化表面积: 94.64 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: 4
• 质子供体: 2
• Log P: 0.17
• LOG S: -3.5
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 3