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

• ChemBase编号: 839927
• 分子式: C19H32N2OS
• 平均质量: 336.53518
• 单一同位素质量: 336.22353465
• SMILES: N1(C(CN(Cc2sc(cc2)C)CC1)CCO)CC1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1ccc(s1)C
• InChI: InChI=1S/C19H32N2OS/c1-16-7-8-19(23-16)15-20-10-11-21(18(14-20)9-12-22)13-17-5-3-2-4-6-17/h7-8,17-18,22H,2-6,9-15H2,1H3
• InChIKey: ZEDURXFUUGOQRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{1-(cyclohexylmethyl)-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): 0.5863254
• LogD (pH = 7.4): 2.097139
• Log P: 3.8644123
• 摩尔折射率: 99.1699 cm^3
• 极化性: 38.736946 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: 4.79
• LOG S: -2.07
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6