4-(1-{[3-(hydroxymethyl)-4-(propan-2-yloxy)phenyl]methyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 791278
• 分子式: C23H29NO4
• 平均质量: 383.48066
• 单一同位素质量: 383.20965841
• SMILES: N1(CC(c2ccc(C(=O)O)cc2)CCC1)Cc1cc(c(OC(C)C)cc1)CO
• Canonical SMILES: OCc1cc(ccc1OC(C)C)CN1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C23H29NO4/c1-16(2)28-22-10-5-17(12-21(22)15-25)13-24-11-3-4-20(14-24)18-6-8-19(9-7-18)23(26)27/h5-10,12,16,20,25H,3-4,11,13-15H2,1-2H3,(H,26,27)
• InChIKey: SDUUABNQNLFWEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[3-(hydroxymethyl)-4-(propan-2-yloxy)phenyl]methyl}piperidin-3-yl)benzoic acid
• IUPAC传统名: 4-(1-{[3-(hydroxymethyl)-4-isopropoxyphenyl]methyl}piperidin-3-yl)benzoic acid
• 别名: 4-{1-[3-(hydroxymethyl)-4-isopropoxybenzyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Log P: 1.0385948
• 摩尔折射率: 111.012 cm^3
• 极化性: 42.66448 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
• Acid pKa: 3.9209769
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0319736
• LogD (pH = 7.4): 1.0349852

Provided by Chembridge

• Log P: 3.54
• LOG S: -5.02
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2