N-[4-(3-fluorophenyl)phenyl]-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 844952
• 分子式: C18H19FN2O
• 平均质量: 298.3546632
• 单一同位素质量: 298.14814146
• SMILES: C(=O)(C1N(CCC1)C)Nc1ccc(c2cc(F)ccc2)cc1
• Canonical SMILES: CN1CCCC1C(=O)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C18H19FN2O/c1-21-11-3-6-17(21)18(22)20-16-9-7-13(8-10-16)14-4-2-5-15(19)12-14/h2,4-5,7-10,12,17H,3,6,11H2,1H3,(H,20,22)
• InChIKey: PDAGBMTYJUVFNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-fluorophenyl)phenyl]-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: N-[4-(3-fluorophenyl)phenyl]-1-methylpyrrolidine-2-carboxamide
• 别名: N-(3'-fluoro-4-biphenylyl)-1-methylprolinamide

理论计算性质

JChem

• Acid pKa: 13.306971
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5546119
• LogD (pH = 7.4): 3.1764941
• Log P: 3.5101357
• 摩尔折射率: 86.9889 cm^3
• 极化性: 33.974224 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.93
• LOG S: -3.85
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3