3-(2-methoxyethyl)-1-[3-(pyridin-3-yl)propanoyl]piperidine-3-carboxylic acid

• ChemBase编号: 695365
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: C1(C(=O)O)(CN(C(=O)CCc2cnccc2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)CCc1cccnc1)C(=O)O
• InChI: InChI=1S/C17H24N2O4/c1-23-11-8-17(16(21)22)7-3-10-19(13-17)15(20)6-5-14-4-2-9-18-12-14/h2,4,9,12H,3,5-8,10-11,13H2,1H3,(H,21,22)
• InChIKey: MFEBGUAVLLXNNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-[3-(pyridin-3-yl)propanoyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(2-methoxyethyl)-1-[3-(pyridin-3-yl)propanoyl]piperidine-3-carboxylic acid
• 别名: 3-(2-methoxyethyl)-1-[3-(3-pyridinyl)propanoyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.075043
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41811824
• LogD (pH = 7.4): -2.0650196
• Log P: -0.10324947
• 摩尔折射率: 85.4351 cm^3
• 极化性: 33.245937 Å^3
• 极化表面积: 79.73 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: 0.66
• LOG S: -0.8
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 7