3-(2,4-dimethoxybenzoyl)-1-[(3-fluorophenyl)methyl]piperidine

• ChemBase编号: 358061
• 分子式: C21H24FNO3
• 平均质量: 357.4185632
• 单一同位素质量: 357.17402185
• SMILES: c1(C(=O)C2CN(Cc3cc(F)ccc3)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C1CCCN(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H24FNO3/c1-25-18-8-9-19(20(12-18)26-2)21(24)16-6-4-10-23(14-16)13-15-5-3-7-17(22)11-15/h3,5,7-9,11-12,16H,4,6,10,13-14H2,1-2H3
• InChIKey: HJTCWVZPEITUSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dimethoxybenzoyl)-1-[(3-fluorophenyl)methyl]piperidine
• IUPAC传统名: 3-(2,4-dimethoxybenzoyl)-1-[(3-fluorophenyl)methyl]piperidine
• 别名: (2,4-dimethoxyphenyl)[1-(3-fluorobenzyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.2086
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8265312
• LogD (pH = 7.4): 3.4222677
• Log P: 3.725259
• 摩尔折射率: 99.7885 cm^3
• 极化性: 38.350063 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.52
• LOG S: -2.92
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4