2-{[(2-chlorophenyl)methyl]sulfanyl}-1-[4-(pyrazin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 674514
• 分子式: C17H19ClN4OS
• 平均质量: 362.87696
• 单一同位素质量: 362.09680993
• SMILES: N1(C(=O)CSCc2c(Cl)cccc2)CCN(c2nccnc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cnccn1)CSCc1ccccc1Cl
• InChI: InChI=1S/C17H19ClN4OS/c18-15-4-2-1-3-14(15)12-24-13-17(23)22-9-7-21(8-10-22)16-11-19-5-6-20-16/h1-6,11H,7-10,12-13H2
• InChIKey: UKXHDYRNTKPMOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-1-[4-(pyrazin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-1-[4-(pyrazin-2-yl)piperazin-1-yl]ethanone
• 别名: 2-(4-{[(2-chlorobenzyl)thio]acetyl}piperazin-1-yl)pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.152623
• LogD (pH = 7.4): 2.1527293
• Log P: 2.1527307
• 摩尔折射率: 98.7544 cm^3
• 极化性: 37.58568 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.57
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5