1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-(phenylsulfanyl)ethan-1-one

• ChemBase编号: 661009
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: N1(c2cc(nc(c2)C)C)CCN(C(=O)CSc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(C)nc(c1)C)CSc1ccccc1
• InChI: InChI=1S/C19H23N3OS/c1-15-12-17(13-16(2)20-15)21-8-10-22(11-9-21)19(23)14-24-18-6-4-3-5-7-18/h3-7,12-13H,8-11,14H2,1-2H3
• InChIKey: UANVLJNXHRGZTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-(phenylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-(phenylsulfanyl)ethanone
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-[(phenylthio)acetyl]piperazine

理论计算性质

Provided by Chembridge

• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.29

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 18.82218
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.28042606
• LogD (pH = 7.4): 0.57975584
• Log P: 2.1918297
• 摩尔折射率: 100.2394 cm^3
• 极化性: 38.265415 Å^3
• 极化表面积: 36.44 Å^2