2-{3-[(1-methylpiperidin-4-yl)methyl]-5-(2-phenylpropyl)-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 655313
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: n1c(n(nc1CC1CCN(CC1)C)CCO)CC(c1ccccc1)C
• Canonical SMILES: OCCn1nc(nc1CC(c1ccccc1)C)CC1CCN(CC1)C
• InChI: InChI=1S/C20H30N4O/c1-16(18-6-4-3-5-7-18)14-20-21-19(22-24(20)12-13-25)15-17-8-10-23(2)11-9-17/h3-7,16-17,25H,8-15H2,1-2H3
• InChIKey: CGPYLTPTWJBRIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(1-methylpiperidin-4-yl)methyl]-5-(2-phenylpropyl)-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{3-[(1-methylpiperidin-4-yl)methyl]-5-(2-phenylpropyl)-1,2,4-triazol-1-yl}ethanol
• 别名: 2-[3-[(1-methylpiperidin-4-yl)methyl]-5-(2-phenylpropyl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.38833
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.36915225
• LogD (pH = 7.4): 1.3151337
• Log P: 2.8511956
• 摩尔折射率: 113.6658 cm^3
• 极化性: 39.048138 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -2.76
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 7