3-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)propan-1-ol

• ChemBase编号: 349421
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: n1(c(nnc1C1CCN(CC1)CCCO)Cn1c(ncc1)C)C
• Canonical SMILES: OCCCN1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C16H26N6O/c1-13-17-6-10-22(13)12-15-18-19-16(20(15)2)14-4-8-21(9-5-14)7-3-11-23/h6,10,14,23H,3-5,7-9,11-12H2,1-2H3
• InChIKey: SENJUBZANQARCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)propan-1-ol
• IUPAC传统名: 3-(4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)propan-1-ol
• 别名: 3-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)propan-1-ol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: -0.83
• LOG S: -1.11
• 极化表面积: 72.0 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.933373
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.8870177
• LogD (pH = 7.4): -2.391583
• Log P: -0.8765412
• 摩尔折射率: 91.6822 cm^3
• 极化性: 34.04383 Å^3
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 6