2-[1-(cyclohexylmethyl)-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 837435
• 分子式: C18H31N3OS
• 平均质量: 337.52324
• 单一同位素质量: 337.21878363
• SMILES: N1(C(CN(Cc2sc(nc2)C)CC1)CCO)CC1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1cnc(s1)C
• InChI: InChI=1S/C18H31N3OS/c1-15-19-11-18(23-15)14-20-8-9-21(17(13-20)7-10-22)12-16-5-3-2-4-6-16/h11,16-17,22H,2-10,12-14H2,1H3
• InChIKey: JIQMESYJFIROKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{1-(cyclohexylmethyl)-4-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.91616786
• LogD (pH = 7.4): 0.7309082
• Log P: 2.2199671
• 摩尔折射率: 96.6569 cm^3
• 极化性: 37.856476 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 3.49
• LOG S: -1.47
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6