3-{1-[2-(2-hydroxyethoxy)ethyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 498836
• 分子式: C16H23NO4
• 平均质量: 293.35812
• 单一同位素质量: 293.16270822
• SMILES: C(=O)(c1cc(C2CN(CCC2)CCOCCO)ccc1)O
• Canonical SMILES: OCCOCCN1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C16H23NO4/c18-8-10-21-9-7-17-6-2-5-15(12-17)13-3-1-4-14(11-13)16(19)20/h1,3-4,11,15,18H,2,5-10,12H2,(H,19,20)
• InChIKey: PBWDZWAAQFTMJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(2-hydroxyethoxy)ethyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-{1-[2-(2-hydroxyethoxy)ethyl]piperidin-3-yl}benzoic acid
• 别名: 3-{1-[2-(2-hydroxyethoxy)ethyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.7642162
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2743781
• LogD (pH = 7.4): -1.2791643
• Log P: -1.2702193
• 摩尔折射率: 81.2887 cm^3
• 极化性: 31.268753 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: 1.51
• LOG S: -2.63
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7