2-(2-{1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 616530
• 分子式: C20H23FN4O3
• 平均质量: 386.4200232
• 单一同位素质量: 386.17541884
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)CCC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H23FN4O3/c21-16-5-3-14(4-6-16)17(26)7-8-19(28)24-10-1-2-15(12-24)20-23-9-11-25(20)13-18(22)27/h3-6,9,11,15H,1-2,7-8,10,12-13H2,(H2,22,27)
• InChIKey: ITOBCWHSJGDRIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-(2-{1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-3-yl}imidazol-1-yl)acetamide
• 别名: 2-(2-{1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• 极化表面积: 98.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.93143
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16569422
• LogD (pH = 7.4): 0.439162
• Log P: 0.46378863
• 摩尔折射率: 101.0273 cm^3
• 极化性: 38.46433 Å^3

Provided by Chembridge

• 极化表面积: 98.29 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.62