1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase编号: 437410
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: c1(c([nH]cc(c1=O)C)CN1CC(C(=O)O)(CCC1)CCOC)C
• Canonical SMILES: COCCC1(CCCN(C1)Cc1[nH]cc(c(=O)c1C)C)C(=O)O
• InChI: InChI=1S/C17H26N2O4/c1-12-9-18-14(13(2)15(12)20)10-19-7-4-5-17(11-19,16(21)22)6-8-23-3/h9H,4-8,10-11H2,1-3H3,(H,18,20)(H,21,22)
• InChIKey: JUEKSNIKTKMGOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• 别名: 1-[(3,5-dimethyl-4-oxo-1,4-dihydro-2-pyridinyl)methyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4737651
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3617814
• LogD (pH = 7.4): -1.3841758
• Log P: -1.3602066
• 摩尔折射率: 89.43 cm^3
• 极化性: 34.062325 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.1
• LOG S: -4.56
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 6