2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(propan-2-yl)acetamide

• ChemBase编号: 733939
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: C(C(=O)N(C(C)C)C)C1N(Cc2cc(cc(c2)OC)OC)CCNC1=O
• Canonical SMILES: COc1cc(CN2CCNC(=O)C2CC(=O)N(C(C)C)C)cc(c1)OC
• InChI: InChI=1S/C19H29N3O4/c1-13(2)21(3)18(23)11-17-19(24)20-6-7-22(17)12-14-8-15(25-4)10-16(9-14)26-5/h8-10,13,17H,6-7,11-12H2,1-5H3,(H,20,24)
• InChIKey: FVHIFGBUQXXYNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-isopropyl-N-methylacetamide
• 别名: 2-[1-(3,5-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-isopropyl-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.037226
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15607391
• LogD (pH = 7.4): 0.651282
• Log P: 0.6632367
• 摩尔折射率: 99.6739 cm^3
• 极化性: 38.848183 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.17
• LOG S: -3.02
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7