2-({3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}methyl)benzoic acid

• ChemBase编号: 413122
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: N1(Cc2c(C(=O)O)cccc2)CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)Cc1ccccc1C(=O)O)C
• InChI: InChI=1S/C16H24N2O3/c1-17(2)11-16(21)8-5-9-18(12-16)10-13-6-3-4-7-14(13)15(19)20/h3-4,6-7,21H,5,8-12H2,1-2H3,(H,19,20)
• InChIKey: SSDVOLKSIYHVER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}methyl)benzoic acid
• IUPAC传统名: 2-({3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}methyl)benzoic acid
• 别名: 2-({3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.1977308
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.181276
• LogD (pH = 7.4): -1.6694505
• Log P: -1.5164465
• 摩尔折射率: 83.2691 cm^3
• 极化性: 32.16577 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: 1.13
• LOG S: -2.3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5