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

• ChemBase编号: 422398
• 分子式: C14H21N3O5S
• 平均质量: 343.39864
• 单一同位素质量: 343.12019179
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)(Oc2c(nccc2)C)CC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCC(CC1)(Oc1cccnc1C)C(=O)O)C
• InChI: InChI=1S/C14H21N3O5S/c1-11-12(5-4-8-15-11)22-14(13(18)19)6-9-17(10-7-14)23(20,21)16(2)3/h4-5,8H,6-7,9-10H2,1-3H3,(H,18,19)
• InChIKey: NYIRRVXOJSCRLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2439027
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.6516435
• LogD (pH = 7.4): -3.9597797
• Log P: -2.4089983
• 摩尔折射率: 82.9716 cm^3
• 极化性: 33.349224 Å^3
• 极化表面积: 100.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.29
• 极化表面积: 100.04 Å^2
• 可自由旋转的化学键: 3