1-(2,6-dimethylpyridin-4-yl)-4-[2-(methylsulfanyl)benzoyl]piperazine

• ChemBase编号: 651635
• 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(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C19H23N3OS/c1-14-12-16(13-15(2)20-14)21-8-10-22(11-9-21)19(23)17-6-4-5-7-18(17)24-3/h4-7,12-13H,8-11H2,1-3H3
• InChIKey: OBNNXLPSBMHYDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-[2-(methylsulfanyl)benzoyl]piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-[2-(methylsulfanyl)benzoyl]piperazine
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-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): 0.7713595
• LogD (pH = 7.4): 1.0706903
• Log P: 2.682763
• 摩尔折射率: 101.2634 cm^3
• 极化性: 38.047314 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.62
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3