4-methanesulfonyl-N-{3-[2-(methylcarbamoyl)ethyl]phenyl}piperazine-1-carboxamide

• ChemBase编号: 450298
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: S(=O)(=O)(N1CCN(C(=O)Nc2cc(CCC(=O)NC)ccc2)CC1)C
• Canonical SMILES: CNC(=O)CCc1cccc(c1)NC(=O)N1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H24N4O4S/c1-17-15(21)7-6-13-4-3-5-14(12-13)18-16(22)19-8-10-20(11-9-19)25(2,23)24/h3-5,12H,6-11H2,1-2H3,(H,17,21)(H,18,22)
• InChIKey: CRWWSFPTDRALDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methanesulfonyl-N-{3-[2-(methylcarbamoyl)ethyl]phenyl}piperazine-1-carboxamide
• IUPAC传统名: 4-methanesulfonyl-N-{3-[2-(methylcarbamoyl)ethyl]phenyl}piperazine-1-carboxamide
• 别名: N-{3-[3-(methylamino)-3-oxopropyl]phenyl}-4-(methylsulfonyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.347969
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6071341
• LogD (pH = 7.4): -0.6071345
• Log P: -0.6071341
• 摩尔折射率: 95.9409 cm^3
• 极化性: 36.942814 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.84
• LOG S: -2.48
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 4