2-{4-[(5-cyclohexylthiophen-2-yl)methyl]-1-methylpiperazin-2-yl}ethan-1-ol

• ChemBase编号: 396389
• 分子式: C18H30N2OS
• 平均质量: 322.5086
• 单一同位素质量: 322.20788459
• SMILES: s1c(ccc1CN1CC(N(CC1)C)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C)Cc1ccc(s1)C1CCCCC1
• InChI: InChI=1S/C18H30N2OS/c1-19-10-11-20(13-16(19)9-12-21)14-17-7-8-18(22-17)15-5-3-2-4-6-15/h7-8,15-16,21H,2-6,9-14H2,1H3
• InChIKey: VAKNVOUZEVEYCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-cyclohexylthiophen-2-yl)methyl]-1-methylpiperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(5-cyclohexylthiophen-2-yl)methyl]-1-methylpiperazin-2-yl}ethanol
• 别名: 2-{4-[(5-cyclohexyl-2-thienyl)methyl]-1-methyl-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6043128
• LogD (pH = 7.4): 2.3746052
• Log P: 3.351697
• 摩尔折射率: 94.4213 cm^3
• 极化性: 36.893658 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: 4.35
• LOG S: -2.44
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5