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

• ChemBase编号: 617761
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(nc2c([nH]1)cccc2)CC(=O)N1CCC(c2n(ccn2)CCN(C)C)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C21H28N6O/c1-25(2)13-14-27-12-9-22-21(27)16-7-10-26(11-8-16)20(28)15-19-23-17-5-3-4-6-18(17)24-19/h3-6,9,12,16H,7-8,10-11,13-15H2,1-2H3,(H,23,24)
• InChIKey: KDHCWXMAIIABMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.626049
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.230447
• LogD (pH = 7.4): -0.10198629
• Log P: 1.4318242
• 摩尔折射率: 109.4764 cm^3
• 极化性: 43.23765 Å^3
• 极化表面积: 70.05 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: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.18
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 6