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

• ChemBase编号: 665338
• 分子式: C22H30N6
• 平均质量: 378.5138
• 单一同位素质量: 378.25319499
• SMILES: n1(c(nnc1C1CCN(Cc2c(CC)cccc2)CC1)Cn1cncc1)CC
• Canonical SMILES: CCc1ccccc1CN1CCC(CC1)c1nnc(n1CC)Cn1cncc1
• InChI: InChI=1S/C22H30N6/c1-3-18-7-5-6-8-20(18)15-26-12-9-19(10-13-26)22-25-24-21(28(22)4-2)16-27-14-11-23-17-27/h5-8,11,14,17,19H,3-4,9-10,12-13,15-16H2,1-2H3
• InChIKey: KVPKFJMNKZTTJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(2-ethylphenyl)methyl]piperidine
• IUPAC传统名: 4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(2-ethylphenyl)methyl]piperidine
• 别名: 1-(2-ethylbenzyl)-4-[4-ethyl-5-(1H-imidazol-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): -1.0987515
• LogD (pH = 7.4): 0.9146792
• Log P: 2.6698074
• 摩尔折射率: 115.0872 cm^3
• 极化性: 43.004074 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.43
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7