(2-ethoxy-5-{[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl}phenyl)methanol

• ChemBase编号: 466847
• 分子式: C23H28FNO4
• 平均质量: 401.4711232
• 单一同位素质量: 401.2002366
• SMILES: C(=O)(C1CN(Cc2cc(c(cc2)OCC)CO)CCC1)c1cc(c(cc1)OC)F
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCCC(C1)C(=O)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C23H28FNO4/c1-3-29-21-8-6-16(11-19(21)15-26)13-25-10-4-5-18(14-25)23(27)17-7-9-22(28-2)20(24)12-17/h6-9,11-12,18,26H,3-5,10,13-15H2,1-2H3
• InChIKey: SFOWJLJQRVAIDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-ethoxy-5-{[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl}phenyl)methanol
• IUPAC传统名: (2-ethoxy-5-{[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl}phenyl)methanol
• 别名: {1-[4-ethoxy-3-(hydroxymethyl)benzyl]-3-piperidinyl}(3-fluoro-4-methoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 14.666452
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1492016
• LogD (pH = 7.4): 2.849758
• Log P: 3.3147173
• 摩尔折射率: 111.353 cm^3
• 极化性: 42.653507 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.75
• LOG S: -3.8
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5