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

• ChemBase编号: 570793
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)c2cc(ccc2)C)CCC1)C
• Canonical SMILES: Cc1cccc(c1)C(=O)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C20H24N6O/c1-15-5-3-6-16(11-15)20(27)26-9-4-7-17(12-26)19-23-22-18(24(19)2)13-25-10-8-21-14-25/h3,5-6,8,10-11,14,17H,4,7,9,12-13H2,1-2H3
• InChIKey: MBVJBQOZQHZHFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8554628
• LogD (pH = 7.4): 1.3202246
• Log P: 1.380934
• 摩尔折射率: 105.9127 cm^3
• 极化性: 38.87049 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.57
• LOG S: -2.34
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4