4-{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-1-phenylpiperazin-2-one

• ChemBase编号: 458373
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1(C(=O)CN(Cc2cc(c(cc2C)OC)C(C)C)CC1)c1ccccc1
• Canonical SMILES: COc1cc(C)c(cc1C(C)C)CN1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C22H28N2O2/c1-16(2)20-13-18(17(3)12-21(20)26-4)14-23-10-11-24(22(25)15-23)19-8-6-5-7-9-19/h5-9,12-13,16H,10-11,14-15H2,1-4H3
• InChIKey: YIJOIXMBLCCSKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[(5-isopropyl-4-methoxy-2-methylphenyl)methyl]-1-phenylpiperazin-2-one
• 别名: 4-(5-isopropyl-4-methoxy-2-methylbenzyl)-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.532856
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4274466
• LogD (pH = 7.4): 4.0992346
• Log P: 4.1202283
• 摩尔折射率: 105.8047 cm^3
• 极化性: 40.864326 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.34
• LOG S: -5.48
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5