1-(2-fluoro-6-methoxybenzoyl)-4-[(2-fluorophenyl)methyl]piperidine

• ChemBase编号: 497264
• 分子式: C20H21F2NO2
• 平均质量: 345.3830464
• 单一同位素质量: 345.15403536
• SMILES: C(=O)(c1c(F)cccc1OC)N1CCC(Cc2c(F)cccc2)CC1
• Canonical SMILES: COc1cccc(c1C(=O)N1CCC(CC1)Cc1ccccc1F)F
• InChI: InChI=1S/C20H21F2NO2/c1-25-18-8-4-7-17(22)19(18)20(24)23-11-9-14(10-12-23)13-15-5-2-3-6-16(15)21/h2-8,14H,9-13H2,1H3
• InChIKey: OBXCXJQFZMRYAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluoro-6-methoxybenzoyl)-4-[(2-fluorophenyl)methyl]piperidine
• IUPAC传统名: 1-(2-fluoro-6-methoxybenzoyl)-4-[(2-fluorophenyl)methyl]piperidine
• 别名: 4-(2-fluorobenzyl)-1-(2-fluoro-6-methoxybenzoyl)piperidine

理论计算性质

JChem

• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.114729
• LogD (pH = 7.4): 4.114729
• Log P: 4.114729
• 摩尔折射率: 93.2124 cm^3
• 极化性: 34.869728 Å^3

Provided by Chembridge

• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0
• Log P: 3.44
• LOG S: -4.66