4-(2-methyl-1H-imidazol-1-yl)-1-[3-(2-phenylacetyl)piperidin-1-yl]butan-1-one

• ChemBase编号: 517700
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)CCCn2c(ncc2)C)CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CCCn1ccnc1C)Cc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-17-22-11-14-23(17)12-6-10-21(26)24-13-5-9-19(16-24)20(25)15-18-7-3-2-4-8-18/h2-4,7-8,11,14,19H,5-6,9-10,12-13,15-16H2,1H3
• InChIKey: VJOLBRYVCOAFJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-[3-(2-phenylacetyl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 4-(2-methylimidazol-1-yl)-1-[3-(2-phenylacetyl)piperidin-1-yl]butan-1-one
• 别名: 1-{1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-3-piperidinyl}-2-phenylethanone

理论计算性质

JChem

• Acid pKa: 15.395947
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2256571
• LogD (pH = 7.4): 1.9934999
• Log P: 2.2385669
• 摩尔折射率: 102.0057 cm^3
• 极化性: 39.30737 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.25
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7