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

• ChemBase编号: 418314
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(c(nnc1C1CCN(Cc2c(OC)cccc2)CC1)Cn1cncc1)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C20H26N6O/c1-24-19(14-26-12-9-21-15-26)22-23-20(24)16-7-10-25(11-8-16)13-17-5-3-4-6-18(17)27-2/h3-6,9,12,15-16H,7-8,10-11,13-14H2,1-2H3
• InChIKey: ZEDBRCZUUDXPQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.053881
• LogD (pH = 7.4): 0.18119067
• Log P: 1.1973382
• 摩尔折射率: 107.1596 cm^3
• 极化性: 40.071545 Å^3
• 极化表面积: 61.0 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: 0
• Log P: 1.3
• LOG S: -1.97
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 6