4-[2-(2-methoxyphenoxy)-2-methylpropanoyl]-1-phenylpiperazin-2-one

• ChemBase编号: 478998
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)C(Oc2c(OC)cccc2)(C)C)CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: COc1ccccc1OC(C(=O)N1CCN(C(=O)C1)c1ccccc1)(C)C
• InChI: InChI=1S/C21H24N2O4/c1-21(2,27-18-12-8-7-11-17(18)26-3)20(25)22-13-14-23(19(24)15-22)16-9-5-4-6-10-16/h4-12H,13-15H2,1-3H3
• InChIKey: UEAIMTFBCQKYKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-methoxyphenoxy)-2-methylpropanoyl]-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[2-(2-methoxyphenoxy)-2-methylpropanoyl]-1-phenylpiperazin-2-one
• 别名: 4-[2-(2-methoxyphenoxy)-2-methylpropanoyl]-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.299404
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3826525
• LogD (pH = 7.4): 2.3826525
• Log P: 2.3826525
• 摩尔折射率: 101.4006 cm^3
• 极化性: 39.53115 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.96
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5