1-{2-[4-(4-methoxy-2,3-dimethylphenyl)-1H-1,2,3-triazol-1-yl]ethyl}piperidin-4-ol

• ChemBase编号: 530387
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(nnn(c1)CCN1CCC(CC1)O)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1nnn(c1)CCN1CCC(CC1)O
• InChI: InChI=1S/C18H26N4O2/c1-13-14(2)18(24-3)5-4-16(13)17-12-22(20-19-17)11-10-21-8-6-15(23)7-9-21/h4-5,12,15,23H,6-11H2,1-3H3
• InChIKey: JRWJAKLBYJIMNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(4-methoxy-2,3-dimethylphenyl)-1H-1,2,3-triazol-1-yl]ethyl}piperidin-4-ol
• IUPAC传统名: 1-{2-[4-(4-methoxy-2,3-dimethylphenyl)-1,2,3-triazol-1-yl]ethyl}piperidin-4-ol
• 别名: 1-{2-[4-(4-methoxy-2,3-dimethylphenyl)-1H-1,2,3-triazol-1-yl]ethyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179286
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6842289
• LogD (pH = 7.4): 1.0501035
• Log P: 2.2591813
• 摩尔折射率: 106.3716 cm^3
• 极化性: 37.486103 Å^3
• 极化表面积: 63.41 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: 1.68
• LOG S: -2.04
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5