2-[4-(1,4-dithiepan-6-yl)-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 576322
• 分子式: C19H30N2OS2
• 平均质量: 366.5843
• 单一同位素质量: 366.17995559
• SMILES: N1(Cc2c(C)cccc2)C(CN(C2CSCCSC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)C1CSCCSC1
• InChI: InChI=1S/C19H30N2OS2/c1-16-4-2-3-5-17(16)12-20-7-8-21(13-18(20)6-9-22)19-14-23-10-11-24-15-19/h2-5,18-19,22H,6-15H2,1H3
• InChIKey: SDTMWPOKMLCVDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1,4-dithiepan-6-yl)-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(1,4-dithiepan-6-yl)-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[4-(1,4-dithiepan-6-yl)-1-(2-methylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2883404
• LogD (pH = 7.4): 1.4462793
• Log P: 2.658418
• 摩尔折射率: 108.8793 cm^3
• 极化性: 42.54316 Å^3
• 极化表面积: 26.71 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: 1
• Log P: 3.51
• LOG S: -2.19
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5