2-methoxy-1-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 387890
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: n1(c(nnc1C1CCN(C(=O)COC)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C16H24N6O2/c1-12-17-6-9-22(12)10-14-18-19-16(20(14)2)13-4-7-21(8-5-13)15(23)11-24-3/h6,9,13H,4-5,7-8,10-11H2,1-3H3
• InChIKey: IXORURYBFISJMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-methoxy-1-(4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)ethanone
• 别名: 1-(methoxyacetyl)-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

理论计算性质

JChem

• Acid pKa: 19.836794
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1987197
• LogD (pH = 7.4): -1.4159292
• Log P: -1.1936262
• 摩尔折射率: 91.2491 cm^3
• 极化性: 33.91804 Å^3
• 极化表面积: 78.07 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: 5
• 质子供体: 0
• Log P: -0.72
• LOG S: -2.32
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 5