2-[4-(cyclohexylmethyl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 540081
• 分子式: C18H30N2OS
• 平均质量: 322.5086
• 单一同位素质量: 322.20788459
• SMILES: N1(C(CN(CC2CCCCC2)CC1)CCO)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)CC1CCCCC1
• InChI: InChI=1S/C18H30N2OS/c21-10-6-18-14-19(12-16-4-2-1-3-5-16)8-9-20(18)13-17-7-11-22-15-17/h7,11,15-16,18,21H,1-6,8-10,12-14H2
• InChIKey: OZBVEZIYWIBNJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(cyclohexylmethyl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(cyclohexylmethyl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[4-(cyclohexylmethyl)-1-(3-thienylmethyl)-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): -0.21337143
• LogD (pH = 7.4): 1.2628393
• Log P: 3.0861123
• 摩尔折射率: 94.3295 cm^3
• 极化性: 36.97223 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.23
• LOG S: -1.96
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6