3-(3-fluorophenyl)-4-[1-(methoxymethyl)cyclobutanecarbonyl]piperazin-2-one

• ChemBase编号: 734454
• 分子式: C17H21FN2O3
• 平均质量: 320.3586432
• 单一同位素质量: 320.15362076
• SMILES: N1(C(=O)C2(COC)CCC2)C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCNC(=O)C1c1cccc(c1)F
• InChI: InChI=1S/C17H21FN2O3/c1-23-11-17(6-3-7-17)16(22)20-9-8-19-15(21)14(20)12-4-2-5-13(18)10-12/h2,4-5,10,14H,3,6-9,11H2,1H3,(H,19,21)
• InChIKey: LNOFJQBMCJOPKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-4-[1-(methoxymethyl)cyclobutanecarbonyl]piperazin-2-one
• IUPAC传统名: 3-(3-fluorophenyl)-4-[1-(methoxymethyl)cyclobutanecarbonyl]piperazin-2-one
• 别名: 3-(3-fluorophenyl)-4-{[1-(methoxymethyl)cyclobutyl]carbonyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.316759
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3621215
• LogD (pH = 7.4): 1.362121
• Log P: 1.3621215
• 摩尔折射率: 82.6952 cm^3
• 极化性: 31.955383 Å^3
• 极化表面积: 58.64 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: 0.08
• LOG S: -2.92
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4