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

• ChemBase编号: 379491
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: N1(C(=O)CCCn2c(ncc2)C)CC(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccccc1C)CCCn1ccnc1C
• InChI: InChI=1S/C20H27N3O/c1-16-7-3-4-9-19(16)18-8-5-13-23(15-18)20(24)10-6-12-22-14-11-21-17(22)2/h3-4,7,9,11,14,18H,5-6,8,10,12-13,15H2,1-2H3
• InChIKey: RCCJUUSBZHKDTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-[3-(2-methylphenyl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 4-(2-methylimidazol-1-yl)-1-[3-(2-methylphenyl)piperidin-1-yl]butan-1-one
• 别名: 1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-3-(2-methylphenyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.695238
• LogD (pH = 7.4): 2.463081
• Log P: 2.7081478
• 摩尔折射率: 97.2546 cm^3
• 极化性: 37.32205 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.08
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5