N-[4-(3-fluorophenyl)phenyl]-4-(pyrrolidin-3-yl)piperazine-1-carboxamide

• ChemBase编号: 501689
• 分子式: C21H25FN4O
• 平均质量: 368.4478032
• 单一同位素质量: 368.20123966
• SMILES: C(=O)(N1CCN(CC1)C1CCNC1)Nc1ccc(c2cc(F)ccc2)cc1
• Canonical SMILES: Fc1cccc(c1)c1ccc(cc1)NC(=O)N1CCN(CC1)C1CNCC1
• InChI: InChI=1S/C21H25FN4O/c22-18-3-1-2-17(14-18)16-4-6-19(7-5-16)24-21(27)26-12-10-25(11-13-26)20-8-9-23-15-20/h1-7,14,20,23H,8-13,15H2,(H,24,27)
• InChIKey: CZGLEUGFLGNLCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-fluorophenyl)phenyl]-4-(pyrrolidin-3-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[4-(3-fluorophenyl)phenyl]-4-(pyrrolidin-3-yl)piperazine-1-carboxamide
• 别名: N-(3'-fluorobiphenyl-4-yl)-4-pyrrolidin-3-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.353668
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.73546267
• LogD (pH = 7.4): -0.45681044
• Log P: 2.545608
• 摩尔折射率: 106.0848 cm^3
• 极化性: 41.42529 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.94
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 3