1-(2-methyl-4-phenylpiperazin-1-yl)-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase编号: 457623
• 分子式: C18H21N3OS
• 平均质量: 327.44384
• 单一同位素质量: 327.14053331
• SMILES: N1(C(=O)CSc2ccncc2)C(CN(CC1)c1ccccc1)C
• Canonical SMILES: CC1CN(CCN1C(=O)CSc1ccncc1)c1ccccc1
• InChI: InChI=1S/C18H21N3OS/c1-15-13-20(16-5-3-2-4-6-16)11-12-21(15)18(22)14-23-17-7-9-19-10-8-17/h2-10,15H,11-14H2,1H3
• InChIKey: IBBLVQXWOXCGER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-4-phenylpiperazin-1-yl)-2-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-(2-methyl-4-phenylpiperazin-1-yl)-2-(pyridin-4-ylsulfanyl)ethanone
• 别名: 2-methyl-4-phenyl-1-[(pyridin-4-ylthio)acetyl]piperazine

理论计算性质

JChem

• Acid pKa: 18.790482
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2384167
• LogD (pH = 7.4): 2.344108
• Log P: 2.3456643
• 摩尔折射率: 95.4752 cm^3
• 极化性: 36.582474 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: 2
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.4
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4