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

• ChemBase编号: 638758
• 分子式: C17H21FN4O2
• 平均质量: 332.3726432
• 单一同位素质量: 332.16485415
• SMILES: N1(C(C(=O)NCC1)c1cc(F)ccc1)Cc1n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1CN1CCNC(=O)C1c1cccc(c1)F
• InChI: InChI=1S/C17H21FN4O2/c1-24-10-9-21-7-5-19-15(21)12-22-8-6-20-17(23)16(22)13-3-2-4-14(18)11-13/h2-5,7,11,16H,6,8-10,12H2,1H3,(H,20,23)
• InChIKey: YYDPYQIPHLPDKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.119462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31695634
• LogD (pH = 7.4): 0.8319643
• Log P: 0.84836274
• 摩尔折射率: 88.2315 cm^3
• 极化性: 33.776287 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.22
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6