4-(2-methyloxolane-2-carbonyl)-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 787614
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: N1(C(=O)C2(OCCC2)C)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)C1(C)CCCO1
• InChI: InChI=1S/C17H22N2O3/c1-13-4-6-14(7-5-13)19-10-9-18(12-15(19)20)16(21)17(2)8-3-11-22-17/h4-7H,3,8-12H2,1-2H3
• InChIKey: ONSMGQKOYFHDOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyloxolane-2-carbonyl)-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(2-methyloxolane-2-carbonyl)-1-(4-methylphenyl)piperazin-2-one
• 别名: 1-(4-methylphenyl)-4-[(2-methyltetrahydro-2-furanyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.302526
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4117097
• LogD (pH = 7.4): 1.4117097
• Log P: 1.4117097
• 摩尔折射率: 83.2623 cm^3
• 极化性: 32.158607 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.52
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2