N-(2-fluoro-4-methylphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 654172
• 分子式: C17H25FN4O
• 平均质量: 320.4050032
• 单一同位素质量: 320.20123966
• SMILES: C(=O)(N1CC(N2CCN(CC2)C)CC1)Nc1c(cc(cc1)C)F
• Canonical SMILES: CN1CCN(CC1)C1CCN(C1)C(=O)Nc1ccc(cc1F)C
• InChI: InChI=1S/C17H25FN4O/c1-13-3-4-16(15(18)11-13)19-17(23)22-6-5-14(12-22)21-9-7-20(2)8-10-21/h3-4,11,14H,5-10,12H2,1-2H3,(H,19,23)
• InChIKey: IAJCMQXQXGBLHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-4-methylphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(2-fluoro-4-methylphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide
• 别名: N-(2-fluoro-4-methylphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.5560255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.81236595
• LogD (pH = 7.4): 0.96184117
• Log P: 1.794852
• 摩尔折射率: 91.2845 cm^3
• 极化性: 34.099716 Å^3
• 极化表面积: 38.82 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: 0.31
• LOG S: -3.11
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 2