1-[(3-methylpyridin-2-yl)methyl]-4-[2-(methylsulfanyl)benzoyl]piperazine

• ChemBase编号: 588261
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: C(=O)(c1c(SC)cccc1)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C19H23N3OS/c1-15-6-5-9-20-17(15)14-21-10-12-22(13-11-21)19(23)16-7-3-4-8-18(16)24-2/h3-9H,10-14H2,1-2H3
• InChIKey: PCZNADGNJWVJOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylpyridin-2-yl)methyl]-4-[2-(methylsulfanyl)benzoyl]piperazine
• IUPAC传统名: 1-[(3-methylpyridin-2-yl)methyl]-4-[2-(methylsulfanyl)benzoyl]piperazine
• 别名: 1-[(3-methyl-2-pyridinyl)methyl]-4-[2-(methylthio)benzoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3984847
• LogD (pH = 7.4): 2.8383987
• Log P: 2.848269
• 摩尔折射率: 100.7135 cm^3
• 极化性: 38.516647 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.54
• LOG S: -1.71
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4