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

• ChemBase编号: 333350
• 分子式: C15H20N2O5S
• 平均质量: 340.3947
• 单一同位素质量: 340.10929275
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)(Oc2c(nccc2)C)CC1)C1CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)S(=O)(=O)C1CC1)Oc1cccnc1C
• InChI: InChI=1S/C15H20N2O5S/c1-11-13(3-2-8-16-11)22-15(14(18)19)6-9-17(10-7-15)23(20,21)12-4-5-12/h2-3,8,12H,4-7,9-10H2,1H3,(H,18,19)
• InChIKey: POLILFRIIAKQOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1869624
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8819985
• LogD (pH = 7.4): -3.1865633
• Log P: -1.6403525
• 摩尔折射率: 81.8623 cm^3
• 极化性: 32.93664 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: 1.25
• LOG S: -2.35
• 极化表面积: 96.8 Å^2
• 可自由旋转的化学键: 4