1-(ethanesulfonyl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

• ChemBase编号: 473488
• 分子式: C14H20N2O5S
• 平均质量: 328.384
• 单一同位素质量: 328.10929275
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)(Oc2c(nccc2)C)CC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCC(CC1)(Oc1cccnc1C)C(=O)O
• InChI: InChI=1S/C14H20N2O5S/c1-3-22(19,20)16-9-6-14(7-10-16,13(17)18)21-12-5-4-8-15-11(12)2/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,17,18)
• InChIKey: PYXSUWCSEURFQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(ethanesulfonyl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• IUPAC传统名: 1-(ethanesulfonyl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• 别名: 1-(ethylsulfonyl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.207401
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.139803
• LogD (pH = 7.4): -3.4456205
• Log P: -1.897742
• 摩尔折射率: 79.2759 cm^3
• 极化性: 31.820429 Å^3
• 极化表面积: 96.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.41
• 极化表面积: 96.8 Å^2
• 可自由旋转的化学键: 4