2-(2-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 443198
• 分子式: C16H23NO5S
• 平均质量: 341.42252
• 单一同位素质量: 341.12969384
• SMILES: S(=O)(=O)(CC1CN(Cc2c(OCC(=O)O)cccc2)CCC1)C
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCCC(C1)CS(=O)(=O)C
• InChI: InChI=1S/C16H23NO5S/c1-23(20,21)12-13-5-4-8-17(9-13)10-14-6-2-3-7-15(14)22-11-16(18)19/h2-3,6-7,13H,4-5,8-12H2,1H3,(H,18,19)
• InChIKey: CORZQPOJOCUUKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 2-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}phenoxyacetic acid
• 别名: [2-({3-[(methylsulfonyl)methyl]piperidin-1-yl}methyl)phenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 3.4890604
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2239547
• LogD (pH = 7.4): -2.7257097
• Log P: -2.2190263
• 摩尔折射率: 87.7807 cm^3
• 极化性: 34.94484 Å^3
• 极化表面积: 83.91 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: 0.27
• LOG S: -3.99
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 7