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

• ChemBase编号: 713224
• 分子式: C17H24N4O5
• 平均质量: 364.39626
• 单一同位素质量: 364.17466989
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)CC(=O)Nc1cc(cc(c1)OC)OC
• Canonical SMILES: CNC(=O)CC1N(CCNC1=O)CC(=O)Nc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C17H24N4O5/c1-18-15(22)9-14-17(24)19-4-5-21(14)10-16(23)20-11-6-12(25-2)8-13(7-11)26-3/h6-8,14H,4-5,9-10H2,1-3H3,(H,18,22)(H,19,24)(H,20,23)
• InChIKey: XANXKLMBMQUOKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[(3,5-dimethoxyphenyl)carbamoyl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide
• IUPAC传统名: 2-(1-{[(3,5-dimethoxyphenyl)carbamoyl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide
• 别名: 2-(1-{2-[(3,5-dimethoxyphenyl)amino]-2-oxoethyl}-3-oxopiperazin-2-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.739943
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.1970787
• LogD (pH = 7.4): -1.1466944
• Log P: -1.1460103
• 摩尔折射率: 95.3591 cm^3
• 极化性: 36.435757 Å^3
• 极化表面积: 109.0 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: 6
• 质子供体: 3
• Log P: 0.45
• LOG S: -2.24
• 极化表面积: 109.0 Å^2
• 可自由旋转的化学键: 7