3-methyl-1-[(3-methylphenyl)methyl]-4-(oxane-4-carbonyl)piperazin-2-one

• ChemBase编号: 715934
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)C2CCOCC2)C(C(=O)N(Cc2cc(ccc2)C)CC1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(C(C1=O)C)C(=O)C1CCOCC1
• InChI: InChI=1S/C19H26N2O3/c1-14-4-3-5-16(12-14)13-20-8-9-21(15(2)18(20)22)19(23)17-6-10-24-11-7-17/h3-5,12,15,17H,6-11,13H2,1-2H3
• InChIKey: GYTSJNRBXYVGHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[(3-methylphenyl)methyl]-4-(oxane-4-carbonyl)piperazin-2-one
• IUPAC传统名: 3-methyl-1-[(3-methylphenyl)methyl]-4-(oxane-4-carbonyl)piperazin-2-one
• 别名: 3-methyl-1-(3-methylbenzyl)-4-(tetrahydro-2H-pyran-4-ylcarbonyl)piperazin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5915959
• LogD (pH = 7.4): 1.5915962
• Log P: 1.5915962
• 摩尔折射率: 92.8889 cm^3
• 极化性: 35.84492 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: 1.97
• LOG S: -3.29
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3