4-methyl-2-({3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 788028
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: n1c(onc1CC(C)C)C1CN(Cc2c(ccc(c2)C)O)CCC1
• Canonical SMILES: CC(Cc1noc(n1)C1CCCN(C1)Cc1cc(C)ccc1O)C
• InChI: InChI=1S/C19H27N3O2/c1-13(2)9-18-20-19(24-21-18)15-5-4-8-22(11-15)12-16-10-14(3)6-7-17(16)23/h6-7,10,13,15,23H,4-5,8-9,11-12H2,1-3H3
• InChIKey: IIWJLXJGTOGXNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-({3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 4-methyl-2-({3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)phenol
• 别名: 2-{[3-(3-isobutyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}-4-methylphenol

理论计算性质

JChem

• Acid pKa: 8.603619
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9750169
• LogD (pH = 7.4): 2.4408796
• Log P: 3.4764016
• 摩尔折射率: 96.7227 cm^3
• 极化性: 36.448963 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.36
• LOG S: -2.88
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5