5-({4-[1-(dimethylamino)ethyl]piperidin-1-yl}methyl)-2-hydroxybenzoic acid

• ChemBase编号: 817091
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CCC(C(N(C)C)C)CC1)O
• Canonical SMILES: CN(C(C1CCN(CC1)Cc1ccc(c(c1)C(=O)O)O)C)C
• InChI: InChI=1S/C17H26N2O3/c1-12(18(2)3)14-6-8-19(9-7-14)11-13-4-5-16(20)15(10-13)17(21)22/h4-5,10,12,14,20H,6-9,11H2,1-3H3,(H,21,22)
• InChIKey: IOIVPKFGGIXKLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[1-(dimethylamino)ethyl]piperidin-1-yl}methyl)-2-hydroxybenzoic acid
• IUPAC传统名: 5-({4-[1-(dimethylamino)ethyl]piperidin-1-yl}methyl)-2-hydroxybenzoic acid
• 别名: 5-({4-[1-(dimethylamino)ethyl]-1-piperidinyl}methyl)-2-hydroxybenzoic acid

理论计算性质

JChem

• Acid pKa: 2.285171
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.916025
• LogD (pH = 7.4): -1.2032667
• Log P: -0.087982245
• 摩尔折射率: 88.5257 cm^3
• 极化性: 33.992573 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.55
• LOG S: -3.03
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5