4-(2-methyloxane-2-carbonyl)-1-(2-phenylphenyl)piperazin-2-one

• ChemBase编号: 757390
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N1(C(=O)CN(C(=O)C2(OCCCC2)C)CC1)c1c(c2ccccc2)cccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1c1ccccc1)C(=O)C1(C)CCCCO1
• InChI: InChI=1S/C23H26N2O3/c1-23(13-7-8-16-28-23)22(27)24-14-15-25(21(26)17-24)20-12-6-5-11-19(20)18-9-3-2-4-10-18/h2-6,9-12H,7-8,13-17H2,1H3
• InChIKey: BFDQFHSWPAUCDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.286333
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9900823
• LogD (pH = 7.4): 2.9900823
• Log P: 2.9900823
• 摩尔折射率: 107.9583 cm^3
• 极化性: 43.178963 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: 3.16
• LOG S: -4.66
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3