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

• ChemBase编号: 316265
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: n1(c(nnc1C1CCN(C(=O)Cn2cncc2)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)Cn1cncc1)C
• InChI: InChI=1S/C16H25N7O/c1-20(2)10-14-18-19-16(21(14)3)13-4-7-23(8-5-13)15(24)11-22-9-6-17-12-22/h6,9,12-13H,4-5,7-8,10-11H2,1-3H3
• InChIKey: VMJKEDAQOZHXDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.8137739
• LogD (pH = 7.4): -1.361787
• Log P: -1.2510709
• 摩尔折射率: 93.784 cm^3
• 极化性: 34.875088 Å^3
• 极化表面积: 72.08 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: -0.66
• LOG S: -2.36
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 5