1-[(6-ethoxypyridin-3-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase编号: 829045
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: C1(C(=O)O)(CN(Cc2cnc(cc2)OCC)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1ccc(nc1)OCC)C(=O)O
• InChI: InChI=1S/C17H26N2O4/c1-3-23-15-6-5-14(11-18-15)12-19-9-4-7-17(13-19,16(20)21)8-10-22-2/h5-6,11H,3-4,7-10,12-13H2,1-2H3,(H,20,21)
• InChIKey: FQGISXNPXRAHTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-ethoxypyridin-3-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[(6-ethoxypyridin-3-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• 别名: 1-[(6-ethoxy-3-pyridinyl)methyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0720124
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8041514
• LogD (pH = 7.4): -0.8162894
• Log P: -0.80361044
• 摩尔折射率: 87.9789 cm^3
• 极化性: 34.225143 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.65
• LOG S: -5.03
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 8