4-methanesulfonyl-N-[2-methyl-3-(pyrrolidin-1-yl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 499945
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: S(=O)(=O)(N1CCN(C(=O)Nc2c(c(N3CCCC3)ccc2)C)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)C)Nc1cccc(c1C)N1CCCC1
• InChI: InChI=1S/C17H26N4O3S/c1-14-15(6-5-7-16(14)19-8-3-4-9-19)18-17(22)20-10-12-21(13-11-20)25(2,23)24/h5-7H,3-4,8-13H2,1-2H3,(H,18,22)
• InChIKey: IKZVIBAHJOMEEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methanesulfonyl-N-[2-methyl-3-(pyrrolidin-1-yl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-methanesulfonyl-N-[2-methyl-3-(pyrrolidin-1-yl)phenyl]piperazine-1-carboxamide
• 别名: N-(2-methyl-3-pyrrolidin-1-ylphenyl)-4-(methylsulfonyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.482532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8662757
• LogD (pH = 7.4): 0.9203431
• Log P: 0.9210782
• 摩尔折射率: 100.3242 cm^3
• 极化性: 37.874134 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.98
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 2