4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(2-methylphenyl)methyl]piperidine

• ChemBase编号: 736939
• 分子式: C22H33N5
• 平均质量: 367.53092
• 单一同位素质量: 367.27359608
• SMILES: n1(c(nnc1C1CCN(Cc2c(C)cccc2)CC1)CN1CCCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1ccccc1C)CN1CCCCC1
• InChI: InChI=1S/C22H33N5/c1-18-8-4-5-9-20(18)16-27-14-10-19(11-15-27)22-24-23-21(25(22)2)17-26-12-6-3-7-13-26/h4-5,8-9,19H,3,6-7,10-17H2,1-2H3
• InChIKey: XERRTUIMUUDLNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8321604
• LogD (pH = 7.4): 1.0636474
• Log P: 2.8305147
• 摩尔折射率: 113.9582 cm^3
• 极化性: 43.010334 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.76
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5