4-[(5-ethylpyridin-2-yl)methyl]-3-(4-fluorophenyl)piperazin-2-one

• ChemBase编号: 457254
• 分子式: C18H20FN3O
• 平均质量: 313.3693032
• 单一同位素质量: 313.1590405
• SMILES: N1(C(C(=O)NCC1)c1ccc(cc1)F)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCNC(=O)C1c1ccc(cc1)F
• InChI: InChI=1S/C18H20FN3O/c1-2-13-3-8-16(21-11-13)12-22-10-9-20-18(23)17(22)14-4-6-15(19)7-5-14/h3-8,11,17H,2,9-10,12H2,1H3,(H,20,23)
• InChIKey: NPQKJISGMIRUMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-ethylpyridin-2-yl)methyl]-3-(4-fluorophenyl)piperazin-2-one
• IUPAC传统名: 4-[(5-ethylpyridin-2-yl)methyl]-3-(4-fluorophenyl)piperazin-2-one
• 别名: 4-[(5-ethylpyridin-2-yl)methyl]-3-(4-fluorophenyl)piperazin-2-one

理论计算性质

Provided by Chembridge

• Log P: 1.03
• LOG S: -1.06
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 86.9726 cm^3
• 极化性: 33.489006 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.121146
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4669454
• LogD (pH = 7.4): 2.5377696
• Log P: 2.5387552