N-(3-methanesulfonamidophenyl)-4-(3-methylpyridin-4-yl)piperazine-1-carboxamide

• ChemBase编号: 482160
• 分子式: C18H23N5O3S
• 平均质量: 389.47192
• 单一同位素质量: 389.15216062
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N2CCN(c3c(cncc3)C)CC2)ccc1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccncc1C)Nc1cccc(c1)NS(=O)(=O)C
• InChI: InChI=1S/C18H23N5O3S/c1-14-13-19-7-6-17(14)22-8-10-23(11-9-22)18(24)20-15-4-3-5-16(12-15)21-27(2,25)26/h3-7,12-13,21H,8-11H2,1-2H3,(H,20,24)
• InChIKey: IPMUCDYDDHRPNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methanesulfonamidophenyl)-4-(3-methylpyridin-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(3-methanesulfonamidophenyl)-4-(3-methylpyridin-4-yl)piperazine-1-carboxamide
• 别名: 4-(3-methylpyridin-4-yl)-N-{3-[(methylsulfonyl)amino]phenyl}piperazine-1-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2525936
• LogD (pH = 7.4): -0.19411522
• Log P: 0.30519778
• 摩尔折射率: 105.5072 cm^3
• 极化性: 39.920452 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
• Acid pKa: 9.644823

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.77
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 3