4-[2-(2,5-dimethylphenoxy)propanoyl]-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 588599
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)C(Oc2c(ccc(c2)C)C)C)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)C(Oc1cc(C)ccc1C)C
• InChI: InChI=1S/C22H26N2O3/c1-15-6-9-19(10-7-15)24-12-11-23(14-21(24)25)22(26)18(4)27-20-13-16(2)5-8-17(20)3/h5-10,13,18H,11-12,14H2,1-4H3
• InChIKey: FPCIQJIMGICKQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,5-dimethylphenoxy)propanoyl]-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(2,5-dimethylphenoxy)propanoyl]-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[2-(2,5-dimethylphenoxy)propanoyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.297307
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6478221
• LogD (pH = 7.4): 3.6478221
• Log P: 3.6478221
• 摩尔折射率: 105.3477 cm^3
• 极化性: 40.458088 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.64
• LOG S: -4.98
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4