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

• ChemBase编号: 641810
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1c2c([nH]c1CCC(=O)N1CCC(c3n(ccn3)C)CC1)ccc(c2C)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)CCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C21H27N5O/c1-14-4-5-17-20(15(14)2)24-18(23-17)6-7-19(27)26-11-8-16(9-12-26)21-22-10-13-25(21)3/h4-5,10,13,16H,6-9,11-12H2,1-3H3,(H,23,24)
• InChIKey: UKAFQSKQDWNZMF-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-methyl-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-methylimidazol-2-yl)piperidin-1-yl]propan-1-one
• 别名: 4,5-dimethyl-2-{3-[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-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): 1.0191816
• LogD (pH = 7.4): 2.3181722
• Log P: 2.3726568
• 摩尔折射率: 106.0889 cm^3
• 极化性: 41.554283 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.9
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4