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

• ChemBase编号: 504719
• 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(Cc2c(c(OC)ccc2)OC)CCNC1=O
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)N(C(C)C)C
• InChI: InChI=1S/C19H29N3O4/c1-13(2)21(3)17(23)11-15-19(24)20-9-10-22(15)12-14-7-6-8-16(25-4)18(14)26-5/h6-8,13,15H,9-12H2,1-5H3,(H,20,24)
• InChIKey: PQKLREKNYIVXTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.049425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2320243
• LogD (pH = 7.4): 0.6540383
• Log P: 0.6632367
• 摩尔折射率: 99.6739 cm^3
• 极化性: 38.84987 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: -0.14
• LOG S: -3.04
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7