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

• ChemBase编号: 858305
• 分子式: C20H24ClN3O2
• 平均质量: 373.87646
• 单一同位素质量: 373.1557047
• SMILES: c1(C(=O)C2CN(C(=O)CCCc3ccc(Cl)cc3)CCC2)n(ccn1)C
• Canonical SMILES: Clc1ccc(cc1)CCCC(=O)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C20H24ClN3O2/c1-23-13-11-22-20(23)19(26)16-5-3-12-24(14-16)18(25)6-2-4-15-7-9-17(21)10-8-15/h7-11,13,16H,2-6,12,14H2,1H3
• InChIKey: GXEOYSBJZYWOIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 4-(4-chlorophenyl)-1-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]butan-1-one
• 别名: {1-[4-(4-chlorophenyl)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: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1944025
• LogD (pH = 7.4): 3.2103853
• Log P: 3.2105937
• 摩尔折射率: 102.3617 cm^3
• 极化性: 39.330837 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.43
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6