4-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 710711
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: C1(C(=O)N2CCC(Cc3c(F)cccc3)CC2)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1cccnc1)N1CCC(CC1)Cc1ccccc1F
• InChI: InChI=1S/C23H26FN3O2/c24-21-6-2-1-5-19(21)12-17-7-10-26(11-8-17)23(29)20-13-22(28)27(16-20)15-18-4-3-9-25-14-18/h1-6,9,14,17,20H,7-8,10-13,15-16H2
• InChIKey: UWSFIXIZGGCOMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• 别名: 4-{[4-(2-fluorobenzyl)piperidin-1-yl]carbonyl}-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9561142
• LogD (pH = 7.4): 2.027379
• Log P: 2.0283887
• 摩尔折射率: 108.9148 cm^3
• 极化性: 41.669804 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 2.21
• LOG S: -2.67
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5