2-[1-(cyclohexylmethyl)-4-(thian-4-yl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 656266
• 分子式: C18H34N2OS
• 平均质量: 326.54036
• 单一同位素质量: 326.23918472
• SMILES: N1(C(CN(CC1)C1CCSCC1)CCO)CC1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)C1CCSCC1
• InChI: InChI=1S/C18H34N2OS/c21-11-6-18-15-20(17-7-12-22-13-8-17)10-9-19(18)14-16-4-2-1-3-5-16/h16-18,21H,1-15H2
• InChIKey: YHSZPSVELSCOTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-4-(thian-4-yl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-4-(thian-4-yl)piperazin-2-yl]ethanol
• 别名: 2-[1-(cyclohexylmethyl)-4-(tetrahydro-2H-thiopyran-4-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9697864
• LogD (pH = 7.4): 0.30364797
• Log P: 2.4338574
• 摩尔折射率: 97.0642 cm^3
• 极化性: 38.438637 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: 1.97
• LOG S: -2.18
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5