(1-{[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-4-yl)(phenyl)methanol

• ChemBase编号: 524793
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: c1(n(c(nn1)CC1CCNCC1)C)CN1CCC(C(c2ccccc2)O)CC1
• Canonical SMILES: OC(c1ccccc1)C1CCN(CC1)Cc1nnc(n1C)CC1CCNCC1
• InChI: InChI=1S/C22H33N5O/c1-26-20(15-17-7-11-23-12-8-17)24-25-21(26)16-27-13-9-19(10-14-27)22(28)18-5-3-2-4-6-18/h2-6,17,19,22-23,28H,7-16H2,1H3
• InChIKey: JZAIZZNQEQGBBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-4-yl)(phenyl)methanol
• IUPAC传统名: (1-{[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl}piperidin-4-yl)(phenyl)methanol
• 别名: (1-{[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-4-yl)(phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.222642
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3873675
• LogD (pH = 7.4): -1.7506112
• Log P: 1.110708
• 摩尔折射率: 114.2679 cm^3
• 极化性: 43.691574 Å^3
• 极化表面积: 66.21 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: 2
• Log P: 0.48
• LOG S: -1.4
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 6