2-[4-cyclohexyl-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 400509
• 分子式: C17H28N2OS
• 平均质量: 308.48202
• 单一同位素质量: 308.19223453
• SMILES: N1(C(CN(CC1)C1CCCCC1)CCO)Cc1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)C1CCCCC1
• InChI: InChI=1S/C17H28N2OS/c20-11-8-16-13-18(15-5-2-1-3-6-15)9-10-19(16)14-17-7-4-12-21-17/h4,7,12,15-16,20H,1-3,5-6,8-11,13-14H2
• InChIKey: IHFGIWQAIFBEQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-cyclohexyl-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-cyclohexyl-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[4-cyclohexyl-1-(2-thienylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.29244798
• LogD (pH = 7.4): 1.3088107
• Log P: 2.903539
• 摩尔折射率: 89.3828 cm^3
• 极化性: 35.131973 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: 3.52
• LOG S: -1.73
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5