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

• ChemBase编号: 472844
• 分子式: C23H22FN3O
• 平均质量: 375.4386832
• 单一同位素质量: 375.17469056
• SMILES: N1(C(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1)Cc1ccncc1
• Canonical SMILES: Fc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN1Cc1ccncc1
• InChI: InChI=1S/C23H22FN3O/c24-20-4-1-3-19(15-20)18-6-8-21(9-7-18)26-23(28)22-5-2-14-27(22)16-17-10-12-25-13-11-17/h1,3-4,6-13,15,22H,2,5,14,16H2,(H,26,28)
• InChIKey: BNKDBANZSSRAEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.306209
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.331062
• LogD (pH = 7.4): 3.811422
• Log P: 4.0169363
• 摩尔折射率: 109.4446 cm^3
• 极化性: 42.672367 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