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

• ChemBase编号: 587364
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)CCn2c(ncc2)CC)CCC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H27N5O/c1-3-18-22-10-13-25(18)12-9-19(27)26-11-5-7-16(14-26)21-23-17-8-4-6-15(2)20(17)24-21/h4,6,8,10,13,16H,3,5,7,9,11-12,14H2,1-2H3,(H,23,24)
• InChIKey: FXNJRHSNYBRLSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.237632
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2701253
• LogD (pH = 7.4): 2.402066
• Log P: 2.6058118
• 摩尔折射率: 105.4113 cm^3
• 极化性: 41.637875 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: 2.52
• LOG S: -4.02
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5