2-[2-(methylsulfanyl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid

• ChemBase编号: 481252
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: C(N1CCN(Cc2cnccc2)CC1)(c1c(SC)cccc1)C(=O)O
• Canonical SMILES: CSc1ccccc1C(N1CCN(CC1)Cc1cccnc1)C(=O)O
• InChI: InChI=1S/C19H23N3O2S/c1-25-17-7-3-2-6-16(17)18(19(23)24)22-11-9-21(10-12-22)14-15-5-4-8-20-13-15/h2-8,13,18H,9-12,14H2,1H3,(H,23,24)
• InChIKey: APHOMWXKLCJVIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(methylsulfanyl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
• IUPAC传统名: [2-(methylsulfanyl)phenyl][4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
• 别名: [2-(methylthio)phenyl][4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.5799524
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14478913
• LogD (pH = 7.4): -0.1730068
• Log P: -0.14023283
• 摩尔折射率: 101.6953 cm^3
• 极化性: 39.626278 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.98
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6