1-[(4-fluorophenyl)methyl]-4-(2-methyloxolane-2-carbonyl)piperazin-2-one

• ChemBase编号: 627889
• 分子式: C17H21FN2O3
• 平均质量: 320.3586432
• 单一同位素质量: 320.15362076
• SMILES: N1(C(=O)C2(OCCC2)C)CC(=O)N(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCN(CC1=O)C(=O)C1(C)CCCO1
• InChI: InChI=1S/C17H21FN2O3/c1-17(7-2-10-23-17)16(22)20-9-8-19(15(21)12-20)11-13-3-5-14(18)6-4-13/h3-6H,2,7-12H2,1H3
• InChIKey: IDXQQSOKUIHTKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-(2-methyloxolane-2-carbonyl)piperazin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-4-(2-methyloxolane-2-carbonyl)piperazin-2-one
• 别名: 1-(4-fluorobenzyl)-4-[(2-methyltetrahydrofuran-2-yl)carbonyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 19.412931
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1075048
• LogD (pH = 7.4): 1.1075048
• Log P: 1.1075048
• 摩尔折射率: 83.2725 cm^3
• 极化性: 31.957075 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.27
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3