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

• ChemBase编号: 637728
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(Cc2ccccc2)CCC1)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C21H31N5O/c1-24-20(16-25-12-9-19(27)10-13-25)22-23-21(24)18-8-5-11-26(15-18)14-17-6-3-2-4-7-17/h2-4,6-7,18-19,27H,5,8-16H2,1H3
• InChIKey: GCXODXWNKCNIMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(1-benzylpiperidin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[5-(1-benzylpiperidin-3-yl)-4-methyl-1,2,4-triazol-3-yl]methyl}piperidin-4-ol
• 别名: 1-{[5-(1-benzylpiperidin-3-yl)-4-methyl-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): -3.2371483
• LogD (pH = 7.4): -0.73985386
• Log P: 0.94069415
• 摩尔折射率: 110.3453 cm^3
• 极化性: 41.850155 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: 1.17
• LOG S: -1.89
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 5