3-(2-methoxyethyl)-1-[(4-methoxypyridin-2-yl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 689895
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: C1(C(=O)O)(CN(Cc2nccc(c2)OC)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1nccc(c1)OC)C(=O)O
• InChI: InChI=1S/C16H24N2O4/c1-21-9-6-16(15(19)20)5-3-8-18(12-16)11-13-10-14(22-2)4-7-17-13/h4,7,10H,3,5-6,8-9,11-12H2,1-2H3,(H,19,20)
• InChIKey: SVHLYVPLKAQGKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-[(4-methoxypyridin-2-yl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(2-methoxyethyl)-1-[(4-methoxypyridin-2-yl)methyl]piperidine-3-carboxylic acid
• 别名: 3-(2-methoxyethyl)-1-[(4-methoxy-2-pyridinyl)methyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.853783
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6525308
• LogD (pH = 7.4): -1.7358497
• Log P: -1.6525956
• 摩尔折射率: 82.3946 cm^3
• 极化性: 32.38445 Å^3
• 极化表面积: 71.89 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: 6
• 质子供体: 1
• Log P: 0.79
• LOG S: -4.19
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 7