N-(3-fluoro-5-methylphenyl)-4-(pyrrolidin-3-yl)piperazine-1-carboxamide

• ChemBase编号: 505564
• 分子式: C16H23FN4O
• 平均质量: 306.3784232
• 单一同位素质量: 306.1855896
• SMILES: C(=O)(N1CCN(CC1)C1CCNC1)Nc1cc(cc(c1)C)F
• Canonical SMILES: Cc1cc(cc(c1)F)NC(=O)N1CCN(CC1)C1CCNC1
• InChI: InChI=1S/C16H23FN4O/c1-12-8-13(17)10-14(9-12)19-16(22)21-6-4-20(5-7-21)15-2-3-18-11-15/h8-10,15,18H,2-7,11H2,1H3,(H,19,22)
• InChIKey: TWQWBCRQXDEBDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluoro-5-methylphenyl)-4-(pyrrolidin-3-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(3-fluoro-5-methylphenyl)-4-(pyrrolidin-3-yl)piperazine-1-carboxamide
• 别名: N-(3-fluoro-5-methylphenyl)-4-pyrrolidin-3-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.878483
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8681113
• LogD (pH = 7.4): -1.5905634
• Log P: 1.4118041
• 摩尔折射率: 85.9898 cm^3
• 极化性: 32.26284 Å^3
• 极化表面积: 47.61 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: 2
• Log P: 1.17
• LOG S: -2.43
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 2