4-(4-methoxyphenyl)-1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]butan-1-one

• ChemBase编号: 340110
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)C2CN(C(=O)CCCc3ccc(cc3)OC)CCC2)n(ccn1)C
• Canonical SMILES: COc1ccc(cc1)CCCC(=O)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C21H27N3O3/c1-23-14-12-22-21(23)20(26)17-6-4-13-24(15-17)19(25)7-3-5-16-8-10-18(27-2)11-9-16/h8-12,14,17H,3-7,13,15H2,1-2H3
• InChIKey: JGKVZMVDYYOVDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenyl)-1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 4-(4-methoxyphenyl)-1-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]butan-1-one
• 别名: {1-[4-(4-methoxyphenyl)butanoyl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.694253
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4326866
• LogD (pH = 7.4): 2.4486694
• Log P: 2.4488778
• 摩尔折射率: 104.0201 cm^3
• 极化性: 39.977234 Å^3
• 极化表面积: 64.43 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: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.81
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7