4-[(2,4-dimethoxyphenyl)methyl]-3-[2-(morpholin-4-yl)-2-oxoethyl]piperazin-2-one

• ChemBase编号: 415480
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: C(C1N(Cc2c(cc(cc2)OC)OC)CCNC1=O)C(=O)N1CCOCC1
• Canonical SMILES: COc1cc(OC)ccc1CN1CCNC(=O)C1CC(=O)N1CCOCC1
• InChI: InChI=1S/C19H27N3O5/c1-25-15-4-3-14(17(11-15)26-2)13-22-6-5-20-19(24)16(22)12-18(23)21-7-9-27-10-8-21/h3-4,11,16H,5-10,12-13H2,1-2H3,(H,20,24)
• InChIKey: WBIXEOZSDQSMRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,4-dimethoxyphenyl)methyl]-3-[2-(morpholin-4-yl)-2-oxoethyl]piperazin-2-one
• IUPAC传统名: 4-[(2,4-dimethoxyphenyl)methyl]-3-[2-(morpholin-4-yl)-2-oxoethyl]piperazin-2-one
• 别名: 4-(2,4-dimethoxybenzyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.744613
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.745426
• LogD (pH = 7.4): -0.3373738
• Log P: -0.32864672
• 摩尔折射率: 99.581 cm^3
• 极化性: 38.847004 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.38
• LOG S: 0.77
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 4