1-(3,5-dimethylphenyl)-4-(2-methyloxane-2-carbonyl)piperazin-2-one

• ChemBase编号: 482493
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)CN(C(=O)C2(OCCCC2)C)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)C1(C)CCCCO1
• InChI: InChI=1S/C19H26N2O3/c1-14-10-15(2)12-16(11-14)21-8-7-20(13-17(21)22)18(23)19(3)6-4-5-9-24-19/h10-12H,4-9,13H2,1-3H3
• InChIKey: RXMIQXKREBJGHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-(2-methyloxane-2-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-(2-methyloxane-2-carbonyl)piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-[(2-methyltetrahydro-2H-pyran-2-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.298846
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3696997
• LogD (pH = 7.4): 2.3696997
• Log P: 2.3696997
• 摩尔折射率: 92.9045 cm^3
• 极化性: 35.75909 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: 2.33
• LOG S: -3.6
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2