2-methoxy-1-(3-{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: 719822
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(C(=O)COC)CCC1)C
• Canonical SMILES: COCC(=O)N1CCCC(C1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C16H24N6O2/c1-12-17-6-8-21(12)10-14-18-19-16(20(14)2)13-5-4-7-22(9-13)15(23)11-24-3/h6,8,13H,4-5,7,9-11H2,1-3H3
• InChIKey: RCGVECOZENRVFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(3-{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-(3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)ethanone
• 别名: 1-(methoxyacetyl)-3-{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: 19.830547
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0428042
• LogD (pH = 7.4): -1.2600216
• Log P: -1.0377187
• 摩尔折射率: 91.0951 cm^3
• 极化性: 33.917965 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: -0.67
• LOG S: -2.36
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 5