N-[3-(3-fluorophenyl)phenyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 566366
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: C(=O)(N1CCC(C(=O)Nc2cc(c3cc(F)ccc3)ccc2)CC1)N1CCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)N1CCCC1)Nc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C23H26FN3O2/c24-20-7-3-5-18(15-20)19-6-4-8-21(16-19)25-22(28)17-9-13-27(14-10-17)23(29)26-11-1-2-12-26/h3-8,15-17H,1-2,9-14H2,(H,25,28)
• InChIKey: IFVJWYIRNLQIBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.884946
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2340074
• LogD (pH = 7.4): 3.2340076
• Log P: 3.2340076
• 摩尔折射率: 112.2822 cm^3
• 极化性: 43.260258 Å^3
• 极化表面积: 52.65 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: 3.76
• LOG S: -5.29
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3