1-{2-[(dimethylamino)methyl]benzoyl}-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase编号: 394423
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: C(=O)(N1CC(C(=O)O)(CCC1)CCOC)c1c(CN(C)C)cccc1
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)c1ccccc1CN(C)C)C(=O)O
• InChI: InChI=1S/C19H28N2O4/c1-20(2)13-15-7-4-5-8-16(15)17(22)21-11-6-9-19(14-21,18(23)24)10-12-25-3/h4-5,7-8H,6,9-14H2,1-3H3,(H,23,24)
• InChIKey: QHHONUCMFDKDGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(dimethylamino)methyl]benzoyl}-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-{2-[(dimethylamino)methyl]benzoyl}-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• 别名: 1-{2-[(dimethylamino)methyl]benzoyl}-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7696955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0829402
• LogD (pH = 7.4): -1.1164706
• Log P: -1.07958
• 摩尔折射率: 97.4823 cm^3
• 极化性: 37.269787 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 0.4
• LOG S: -2.08
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7