2-[1-(2,2-dimethylpropyl)-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 390744
• 分子式: C17H30N2OS
• 平均质量: 310.4979
• 单一同位素质量: 310.20788459
• SMILES: N1(C(CN(Cc2sc(cc2)C)CC1)CCO)CC(C)(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1ccc(s1)C
• InChI: InChI=1S/C17H30N2OS/c1-14-5-6-16(21-14)12-18-8-9-19(13-17(2,3)4)15(11-18)7-10-20/h5-6,15,20H,7-13H2,1-4H3
• InChIKey: QEIJCJOFZZTQRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{1-(2,2-dimethylpropyl)-4-[(5-methyl-2-thienyl)methyl]-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): 0.31312627
• LogD (pH = 7.4): 2.0053053
• Log P: 3.3724332
• 摩尔折射率: 91.5672 cm^3
• 极化性: 35.781906 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: 3.99
• LOG S: -1.52
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6