2-[1-(cyclohexylmethyl)-4-(1,2-oxazol-3-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 851849
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: N1(C(CN(Cc2nocc2)CC1)CCO)CC1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1nocc1
• InChI: InChI=1S/C17H29N3O2/c21-10-6-17-14-19(13-16-7-11-22-18-16)8-9-20(17)12-15-4-2-1-3-5-15/h7,11,15,17,21H,1-6,8-10,12-14H2
• InChIKey: LVSAAUPSMIQRIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-4-(1,2-oxazol-3-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-4-(1,2-oxazol-3-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[1-(cyclohexylmethyl)-4-(3-isoxazolylmethyl)-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): -1.4847534
• LogD (pH = 7.4): 0.072595656
• Log P: 1.7516875
• 摩尔折射率: 88.1435 cm^3
• 极化性: 34.304344 Å^3
• 极化表面积: 52.74 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: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -0.87
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 6