2-[1-(cyclohexylmethyl)-4-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperazin-2-yl]ethan-1-ol

• ChemBase编号: 608478
• 分子式: C22H33N3O2S
• 平均质量: 403.58132
• 单一同位素质量: 403.22934831
• SMILES: n1c(oc(c1CN1CC(N(CC2CCCCC2)CC1)CCO)C)c1sccc1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C22H33N3O2S/c1-17-20(23-22(27-17)21-8-5-13-28-21)16-24-10-11-25(19(15-24)9-12-26)14-18-6-3-2-4-7-18/h5,8,13,18-19,26H,2-4,6-7,9-12,14-16H2,1H3
• InChIKey: HVNAHHKBCKYEDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-4-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-4-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperazin-2-yl]ethanol
• 别名: 2-(1-(cyclohexylmethyl)-4-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-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): 0.093523934
• LogD (pH = 7.4): 1.6503808
• Log P: 3.330513
• 摩尔折射率: 124.5521 cm^3
• 极化性: 45.01605 Å^3
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.76
• LOG S: -3.28
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 7