3-(3,4-dimethoxybenzoyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidine

• ChemBase编号: 579589
• 分子式: C22H26FNO4
• 平均质量: 387.4445432
• 单一同位素质量: 387.18458654
• SMILES: c1(CN2CC(C(=O)c3cc(c(cc3)OC)OC)CCC2)c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1)C(=O)c1ccc(c(c1)OC)OC)F
• InChI: InChI=1S/C22H26FNO4/c1-26-18-7-8-19(23)17(11-18)14-24-10-4-5-16(13-24)22(25)15-6-9-20(27-2)21(12-15)28-3/h6-9,11-12,16H,4-5,10,13-14H2,1-3H3
• InChIKey: SQFAZIFENZSWIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxybenzoyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidine
• IUPAC传统名: 3-(3,4-dimethoxybenzoyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidine
• 别名: (3,4-dimethoxyphenyl)[1-(2-fluoro-5-methoxybenzyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.5404
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9514383
• LogD (pH = 7.4): 3.387451
• Log P: 3.5675879
• 摩尔折射率: 106.2517 cm^3
• 极化性: 40.878403 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.23
• LOG S: -3.01
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4