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

• ChemBase编号: 751921
• 分子式: C21H24FN3O
• 平均质量: 353.4331632
• 单一同位素质量: 353.19034062
• SMILES: C(=O)(N1CC(N2CCCC2)CC1)Nc1cc(c2ccc(cc2)F)ccc1
• Canonical SMILES: Fc1ccc(cc1)c1cccc(c1)NC(=O)N1CCC(C1)N1CCCC1
• InChI: InChI=1S/C21H24FN3O/c22-18-8-6-16(7-9-18)17-4-3-5-19(14-17)23-21(26)25-13-10-20(15-25)24-11-1-2-12-24/h3-9,14,20H,1-2,10-13,15H2,(H,23,26)
• InChIKey: GFOBWLATCJZNQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.272138
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.35148057
• LogD (pH = 7.4): 1.9969069
• Log P: 3.487334
• 摩尔折射率: 102.8704 cm^3
• 极化性: 39.898518 Å^3
• 极化表面积: 35.58 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: 2.95
• LOG S: -4.3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3