5-methyl-4-(oxane-4-carbonyl)-1-(2-phenylphenyl)piperazin-2-one

• ChemBase编号: 579384
• 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)C2CCOCC2)C(C1)C)c1c(c2ccccc2)cccc1
• Canonical SMILES: O=C1CN(C(CN1c1ccccc1c1ccccc1)C)C(=O)C1CCOCC1
• InChI: InChI=1S/C23H26N2O3/c1-17-15-25(21-10-6-5-9-20(21)18-7-3-2-4-8-18)22(26)16-24(17)23(27)19-11-13-28-14-12-19/h2-10,17,19H,11-16H2,1H3
• InChIKey: AYKXMOZMKXOGKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(oxane-4-carbonyl)-1-(2-phenylphenyl)piperazin-2-one
• IUPAC传统名: 5-methyl-4-(oxane-4-carbonyl)-1-(2-phenylphenyl)piperazin-2-one
• 别名: 1-(2-biphenylyl)-5-methyl-4-(tetrahydro-2H-pyran-4-ylcarbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.277843
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.506696
• LogD (pH = 7.4): 2.5066962
• Log P: 2.5066962
• 摩尔折射率: 108.0738 cm^3
• 极化性: 43.178955 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: 2.86
• LOG S: -4.4
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3