2-[5-(1-methyl-4-phenylpiperidin-4-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 832623
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(n(nc(n1)CCSC)CC(=O)O)C1(CCN(CC1)C)c1ccccc1
• Canonical SMILES: CSCCc1nn(c(n1)C1(CCN(CC1)C)c1ccccc1)CC(=O)O
• InChI: InChI=1S/C19H26N4O2S/c1-22-11-9-19(10-12-22,15-6-4-3-5-7-15)18-20-16(8-13-26-2)21-23(18)14-17(24)25/h3-7H,8-14H2,1-2H3,(H,24,25)
• InChIKey: WZPCTBOBSKSFLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-methyl-4-phenylpiperidin-4-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [5-(1-methyl-4-phenylpiperidin-4-yl)-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl]acetic acid
• 别名: {5-(1-methyl-4-phenylpiperidin-4-yl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.7388856
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12909943
• LogD (pH = 7.4): 0.11603139
• Log P: 0.13266511
• 摩尔折射率: 127.1831 cm^3
• 极化性: 40.314476 Å^3
• 极化表面积: 71.25 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: 2.14
• LOG S: -5.83
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7