3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)-1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 625985
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: n1c2c([nH]c1CCC(=O)N1CCC(c3n(ccn3)CC)CC1)ccc(c2C)C
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)CCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C22H29N5O/c1-4-26-14-11-23-22(26)17-9-12-27(13-10-17)20(28)8-7-19-24-18-6-5-15(2)16(3)21(18)25-19/h5-6,11,14,17H,4,7-10,12-13H2,1-3H3,(H,24,25)
• InChIKey: SRAONKVFZAOIQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)-1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)-1-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]propan-1-one
• 别名: 2-{3-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-4,5-dimethyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.600058
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3893734
• LogD (pH = 7.4): 2.6768126
• Log P: 2.7294648
• 摩尔折射率: 110.8375 cm^3
• 极化性: 43.398006 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.45
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5