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

• ChemBase编号: 721424
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: N1(C(c2cc(SC)ccc2)C(=O)O)CCN(Cc2cnccc2)CC1
• Canonical SMILES: CSc1cccc(c1)C(N1CCN(CC1)Cc1cccnc1)C(=O)O
• InChI: InChI=1S/C19H23N3O2S/c1-25-17-6-2-5-16(12-17)18(19(23)24)22-10-8-21(9-11-22)14-15-4-3-7-20-13-15/h2-7,12-13,18H,8-11,14H2,1H3,(H,23,24)
• InChIKey: ALLIEZXCALBQQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.42552215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13974981
• LogD (pH = 7.4): -0.1903758
• Log P: -0.13591859
• 摩尔折射率: 101.6953 cm^3
• 极化性: 39.624886 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