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

• ChemBase编号: 660019
• 分子式: C23H29NO4
• 平均质量: 383.48066
• 单一同位素质量: 383.20965841
• SMILES: C(=O)(C1CN(Cc2cc(c(cc2)OCC)CO)CCC1)c1cc(OC)ccc1
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCCC(C1)C(=O)c1cccc(c1)OC
• InChI: InChI=1S/C23H29NO4/c1-3-28-22-10-9-17(12-20(22)16-25)14-24-11-5-7-19(15-24)23(26)18-6-4-8-21(13-18)27-2/h4,6,8-10,12-13,19,25H,3,5,7,11,14-16H2,1-2H3
• InChIKey: OYVZISFDFCBTEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.664524
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8930117
• LogD (pH = 7.4): 2.6242788
• Log P: 3.1720154
• 摩尔折射率: 111.1366 cm^3
• 极化性: 42.991016 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: 3.76
• LOG S: -3.45
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5