4-[(3,5-dimethoxyphenyl)methyl]-3-[2-(morpholin-4-yl)-2-oxoethyl]piperazin-2-one

• ChemBase编号: 523121
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: C(C1N(Cc2cc(cc(c2)OC)OC)CCNC1=O)C(=O)N1CCOCC1
• Canonical SMILES: COc1cc(CN2CCNC(=O)C2CC(=O)N2CCOCC2)cc(c1)OC
• InChI: InChI=1S/C19H27N3O5/c1-25-15-9-14(10-16(11-15)26-2)13-22-4-3-20-19(24)17(22)12-18(23)21-5-7-27-8-6-21/h9-11,17H,3-8,12-13H2,1-2H3,(H,20,24)
• InChIKey: YKFRQRLYJRRTTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethoxyphenyl)methyl]-3-[2-(morpholin-4-yl)-2-oxoethyl]piperazin-2-one
• IUPAC传统名: 4-[(3,5-dimethoxyphenyl)methyl]-3-[2-(morpholin-4-yl)-2-oxoethyl]piperazin-2-one
• 别名: 4-(3,5-dimethoxybenzyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-2-piperazinone

理论计算性质

JChem

• 摩尔折射率: 99.581 cm^3
• 极化性: 38.846832 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
• Acid pKa: 13.8687725
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8358092
• LogD (pH = 7.4): -0.34060252
• Log P: -0.32864672

Provided by Chembridge

• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 1.38
• LOG S: 0.17