1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 648958
• 分子式: C15H24N8O
• 平均质量: 332.40406
• 单一同位素质量: 332.20730743
• SMILES: c1(C2CN(C(=O)Cn3nnnc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)Cn1cnnn1)C
• InChI: InChI=1S/C15H24N8O/c1-20(2)8-9-21-7-5-16-15(21)13-4-3-6-22(10-13)14(24)11-23-12-17-18-19-23/h5,7,12-13H,3-4,6,8-11H2,1-2H3
• InChIKey: FEFWXHFAASPROS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: N,N-dimethyl-2-{2-[1-(1H-tetrazol-1-ylacetyl)piperidin-3-yl]-1H-imidazol-1-yl}ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.341154
• LogD (pH = 7.4): -2.38568
• Log P: -0.8563705
• 摩尔折射率: 103.1883 cm^3
• 极化性: 34.0344 Å^3
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.6
• LOG S: -2.42
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 6