N-[3-(4-fluorophenyl)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 563194
• 分子式: C23H22FN3O
• 平均质量: 375.4386832
• 单一同位素质量: 375.17469056
• SMILES: N1(C(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1)Cc1cnccc1
• Canonical SMILES: O=C(C1CCCN1Cc1cccnc1)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C23H22FN3O/c24-20-10-8-18(9-11-20)19-5-1-6-21(14-19)26-23(28)22-7-3-13-27(22)16-17-4-2-12-25-15-17/h1-2,4-6,8-12,14-15,22H,3,7,13,16H2,(H,26,28)
• InChIKey: MUHOKQUFNVFFIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-fluorophenyl)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-[3-(4-fluorophenyl)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: N-(4'-fluoro-3-biphenylyl)-1-(3-pyridinylmethyl)prolinamide

理论计算性质

JChem

• Acid pKa: 13.234959
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3180902
• LogD (pH = 7.4): 3.805785
• Log P: 4.0169363
• 摩尔折射率: 109.4446 cm^3
• 极化性: 42.671215 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.15
• LOG S: -4.65
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5