4-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(4-fluorophenyl)piperazin-2-one

• ChemBase编号: 380626
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: c1(nc2c(n1CC)cccc2)CN1C(C(=O)NCC1)c1ccc(cc1)F
• Canonical SMILES: CCn1c(CN2CCNC(=O)C2c2ccc(cc2)F)nc2c1cccc2
• InChI: InChI=1S/C20H21FN4O/c1-2-25-17-6-4-3-5-16(17)23-18(25)13-24-12-11-22-20(26)19(24)14-7-9-15(21)10-8-14/h3-10,19H,2,11-13H2,1H3,(H,22,26)
• InChIKey: OGHIQRYCBIFIRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(4-fluorophenyl)piperazin-2-one
• IUPAC传统名: 4-[(1-ethyl-1,3-benzodiazol-2-yl)methyl]-3-(4-fluorophenyl)piperazin-2-one
• 别名: 4-[(1-ethyl-1H-benzimidazol-2-yl)methyl]-3-(4-fluorophenyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.48024
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5446835
• LogD (pH = 7.4): 2.6552587
• Log P: 2.6568744
• 摩尔折射率: 97.8923 cm^3
• 极化性: 38.695827 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.31
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4