1-cyclopropyl-5-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}piperidin-2-one

• ChemBase编号: 345384
• 分子式: C21H27FN2O2
• 平均质量: 358.4496832
• 单一同位素质量: 358.20565633
• SMILES: N1(CC(C(=O)N2CCC(Cc3c(F)cccc3)CC2)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)N1CCC(CC1)Cc1ccccc1F
• InChI: InChI=1S/C21H27FN2O2/c22-19-4-2-1-3-16(19)13-15-9-11-23(12-10-15)21(26)17-5-8-20(25)24(14-17)18-6-7-18/h1-4,15,17-18H,5-14H2
• InChIKey: HRWNEEVEEXSQBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-5-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}piperidin-2-one
• IUPAC传统名: 1-cyclopropyl-5-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}piperidin-2-one
• 别名: 1-cyclopropyl-5-{[4-(2-fluorobenzyl)-1-piperidinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4317205
• LogD (pH = 7.4): 2.4317212
• Log P: 2.4317212
• 摩尔折射率: 98.2713 cm^3
• 极化性: 37.778877 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.01
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4