2-hydroxy-5-{[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl}benzoic acid

• ChemBase编号: 677078
• 分子式: C18H27NO4
• 平均质量: 321.41128
• 单一同位素质量: 321.19400835
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CCC(C(CC(C)C)O)CC1)O
• Canonical SMILES: CC(CC(C1CCN(CC1)Cc1ccc(c(c1)C(=O)O)O)O)C
• InChI: InChI=1S/C18H27NO4/c1-12(2)9-17(21)14-5-7-19(8-6-14)11-13-3-4-16(20)15(10-13)18(22)23/h3-4,10,12,14,17,20-21H,5-9,11H2,1-2H3,(H,22,23)
• InChIKey: JGUPTARCGAEOSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-{[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-hydroxy-5-{[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl}benzoic acid
• 别名: 2-hydroxy-5-{[4-(1-hydroxy-3-methylbutyl)-1-piperidinyl]methyl}benzoic acid

理论计算性质

Provided by Chembridge

• Log P: 3.18
• LOG S: -3.68
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 3

JChem

• 摩尔折射率: 90.4725 cm^3
• 极化性: 34.933567 Å^3
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 2.279537
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.6369859
• LogD (pH = 7.4): 0.5984249
• Log P: 0.63687724