4-{1-[2-(2-hydroxyethoxy)ethyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 783142
• 分子式: C16H23NO4
• 平均质量: 293.35812
• 单一同位素质量: 293.16270822
• SMILES: C(=O)(c1ccc(C2CN(CCC2)CCOCCO)cc1)O
• Canonical SMILES: OCCOCCN1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H23NO4/c18-9-11-21-10-8-17-7-1-2-15(12-17)13-3-5-14(6-4-13)16(19)20/h3-6,15,18H,1-2,7-12H2,(H,19,20)
• InChIKey: KVOUPBYVBVWKBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(2-hydroxyethoxy)ethyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[2-(2-hydroxyethoxy)ethyl]piperidin-3-yl}benzoic acid
• 别名: 4-{1-[2-(2-hydroxyethoxy)ethyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9043133
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2760657
• LogD (pH = 7.4): -1.2772133
• Log P: -1.2701994
• 摩尔折射率: 81.2887 cm^3
• 极化性: 31.268852 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