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

• ChemBase编号: 783930
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: n1(c(nnc1C1CCN(Cc2c(C)cccc2)CC1)CN1CCC(CC1)O)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C22H33N5O/c1-17-5-3-4-6-19(17)15-26-11-7-18(8-12-26)22-24-23-21(25(22)2)16-27-13-9-20(28)10-14-27/h3-6,18,20,28H,7-16H2,1-2H3
• InChIKey: MGLXOVVKLMPFOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.17925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8933408
• LogD (pH = 7.4): -0.38485283
• Log P: 1.2982081
• 摩尔折射率: 115.5405 cm^3
• 极化性: 43.615643 Å^3
• 极化表面积: 57.42 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: 1.53
• LOG S: -2.29
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 5