2-{1-[(4-methylphenyl)methyl]-4-(1,2-oxazol-3-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 487778
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N1(C(CN(Cc2nocc2)CC1)CCO)Cc1ccc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)Cc1nocc1
• InChI: InChI=1S/C18H25N3O2/c1-15-2-4-16(5-3-15)12-21-9-8-20(14-18(21)6-10-22)13-17-7-11-23-19-17/h2-5,7,11,18,22H,6,8-10,12-14H2,1H3
• InChIKey: RNQDALGHKDGXDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methylphenyl)methyl]-4-(1,2-oxazol-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methylphenyl)methyl]-4-(1,2-oxazol-3-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-(3-isoxazolylmethyl)-1-(4-methylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5245348
• LogD (pH = 7.4): 1.230466
• Log P: 1.8752987
• 摩尔折射率: 92.0523 cm^3
• 极化性: 35.33881 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: 2.25
• LOG S: -0.98
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 6