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

• ChemBase编号: 747694
• 分子式: C22H26FNO4
• 平均质量: 387.4445432
• 单一同位素质量: 387.18458654
• SMILES: C(=O)(C1CN(Cc2cc(c(cc2)F)OC)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C22H26FNO4/c1-26-19-9-7-16(12-21(19)28-3)22(25)17-5-4-10-24(14-17)13-15-6-8-18(23)20(11-15)27-2/h6-9,11-12,17H,4-5,10,13-14H2,1-3H3
• InChIKey: APDBBTVILXDOJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.540422
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7589016
• LogD (pH = 7.4): 3.308988
• Log P: 3.5675879
• 摩尔折射率: 106.2517 cm^3
• 极化性: 40.879066 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: 4.03
• LOG S: -3.12
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4