1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase编号: 334338
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: N1(C(=O)CSc2ccncc2)CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)C(=O)CSc1ccncc1
• InChI: InChI=1S/C19H23N3O2S/c23-14-17-4-2-1-3-16(17)13-21-9-11-22(12-10-21)19(24)15-25-18-5-7-20-8-6-18/h1-8,23H,9-15H2
• InChIKey: DMVGJMHCEWGPEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-2-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-2-(pyridin-4-ylsulfanyl)ethanone
• 别名: [2-({4-[(pyridin-4-ylthio)acetyl]piperazin-1-yl}methyl)phenyl]methanol

理论计算性质

JChem

• 摩尔折射率: 101.9864 cm^3
• 极化性: 39.4182 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.946074
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.059123695
• LogD (pH = 7.4): 0.95196694
• Log P: 0.9950924

Provided by Chembridge

• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.25