2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[2-(methylsulfanyl)phenyl]acetic acid

• ChemBase编号: 819499
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: N1(C(c2c(SC)cccc2)C(=O)O)CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CSc1ccccc1C(N1CCN(CC1)C1CCN(CC1)C)C(=O)O
• InChI: InChI=1S/C19H29N3O2S/c1-20-9-7-15(8-10-20)21-11-13-22(14-12-21)18(19(23)24)16-5-3-4-6-17(16)25-2/h3-6,15,18H,7-14H2,1-2H3,(H,23,24)
• InChIKey: JXCCWLBQKUTXRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.5307181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3444974
• LogD (pH = 7.4): -1.5748276
• Log P: -0.8331228
• 摩尔折射率: 104.6907 cm^3
• 极化性: 40.94033 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -5.79
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5