dimethyl(2-{2-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)amine

• ChemBase编号: 348699
• 分子式: C15H23N7O
• 平均质量: 317.38942
• 单一同位素质量: 317.19640839
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCN(C)C)CCC2)ncn[nH]1
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1ncn[nH]1)C
• InChI: InChI=1S/C15H23N7O/c1-20(2)8-9-21-7-5-16-14(21)12-4-3-6-22(10-12)15(23)13-17-11-18-19-13/h5,7,11-12H,3-4,6,8-10H2,1-2H3,(H,17,18,19)
• InChIKey: OGOLWEMIYQMPCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{2-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)amine
• IUPAC传统名: dimethyl(2-{2-[1-(2H-1,2,4-triazole-3-carbonyl)piperidin-3-yl]imidazol-1-yl}ethyl)amine
• 别名: N,N-dimethyl-2-{2-[1-(1H-1,2,4-triazol-5-ylcarbonyl)-3-piperidinyl]-1H-imidazol-1-yl}ethanamine

理论计算性质

JChem

• Acid pKa: 5.625059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.077081
• LogD (pH = 7.4): -2.0197868
• Log P: -1.959301
• 摩尔折射率: 89.222 cm^3
• 极化性: 32.836323 Å^3
• 极化表面积: 82.94 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: 1
• Log P: -1.22
• LOG S: -1.78
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 5