3-(3-fluorophenyl)-4-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}piperazin-2-one

• ChemBase编号: 391200
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: N1(C(C(=O)NCC1)c1cc(F)ccc1)Cc1n(c2ccc(cc2)OC)ccn1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCNC(=O)C1c1cccc(c1)F
• InChI: InChI=1S/C21H21FN4O2/c1-28-18-7-5-17(6-8-18)26-12-10-23-19(26)14-25-11-9-24-21(27)20(25)15-3-2-4-16(22)13-15/h2-8,10,12-13,20H,9,11,14H2,1H3,(H,24,27)
• InChIKey: RMRPMFLMRUQRPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-4-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}piperazin-2-one
• IUPAC传统名: 3-(3-fluorophenyl)-4-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}piperazin-2-one
• 别名: 3-(3-fluorophenyl)-4-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.231751
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0412848
• LogD (pH = 7.4): 2.3879507
• Log P: 2.3956254
• 摩尔折射率: 113.7481 cm^3
• 极化性: 40.383606 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.2
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5