4-(1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 595634
• 分子式: C22H27NO4
• 平均质量: 369.45408
• 单一同位素质量: 369.19400835
• SMILES: N1(CC(c2ccc(C(=O)O)cc2)CCC1)Cc1cc(c(cc1)OCC)CO
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C22H27NO4/c1-2-27-21-10-5-16(12-20(21)15-24)13-23-11-3-4-19(14-23)17-6-8-18(9-7-17)22(25)26/h5-10,12,19,24H,2-4,11,13-15H2,1H3,(H,25,26)
• InChIKey: WMNZESBTQNONJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}piperidin-3-yl)benzoic acid
• IUPAC传统名: 4-(1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}piperidin-3-yl)benzoic acid
• 别名: 4-{1-[4-ethoxy-3-(hydroxymethyl)benzyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9209366
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.61538625
• LogD (pH = 7.4): 0.61843
• Log P: 0.6220197
• 摩尔折射率: 106.5932 cm^3
• 极化性: 40.82297 Å^3
• 极化表面积: 70.0 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: 2
• Log P: 3.19
• LOG S: -4.62
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7