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

• ChemBase编号: 506573
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: N1(c2ncccc2)CCN(C(c2cc(SC)ccc2)C(=O)O)CC1
• Canonical SMILES: CSc1cccc(c1)C(N1CCN(CC1)c1ccccn1)C(=O)O
• InChI: InChI=1S/C18H21N3O2S/c1-24-15-6-4-5-14(13-15)17(18(22)23)21-11-9-20(10-12-21)16-7-2-3-8-19-16/h2-8,13,17H,9-12H2,1H3,(H,22,23)
• InChIKey: MWKLUHNRJMDMNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8932476
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9479637
• LogD (pH = 7.4): 0.34824792
• Log P: 1.0326735
• 摩尔折射率: 97.8947 cm^3
• 极化性: 37.39928 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -6.29
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5