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

• ChemBase编号: 508004
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(C)cccc2)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ccccc1C)Cn1cncc1
• InChI: InChI=1S/C21H26N6O/c1-3-27-19(14-25-13-10-22-15-25)23-24-20(27)17-8-11-26(12-9-17)21(28)18-7-5-4-6-16(18)2/h4-7,10,13,15,17H,3,8-9,11-12,14H2,1-2H3
• InChIKey: MOCNTIJQVJJIDA-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-methylbenzoyl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-methylbenzoyl)piperidine
• 别名: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2-methylbenzoyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0563668
• LogD (pH = 7.4): 1.5211253
• Log P: 1.5818344
• 摩尔折射率: 110.8153 cm^3
• 极化性: 40.71001 Å^3
• 极化表面积: 68.84 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: 1.06
• LOG S: -2.87
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5