2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide

• ChemBase编号: 451271
• 分子式: C23H33N5O4
• 平均质量: 443.53922
• 单一同位素质量: 443.25325456
• SMILES: C(C1N(Cc2c(c(OC)ccc2)OC)CCNC1=O)C(=O)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: COc1cccc(c1OC)CN1CCNC(=O)C1CC(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C23H33N5O4/c1-15-18(16(2)26-25-15)9-11-27(3)21(29)13-19-23(30)24-10-12-28(19)14-17-7-6-8-20(31-4)22(17)32-5/h6-8,19H,9-14H2,1-5H3,(H,24,30)(H,25,26)
• InChIKey: BICMSGDSPSGTHC-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-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide
• IUPAC传统名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide
• 别名: 2-[1-(2,3-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.653397
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.07770605
• LogD (pH = 7.4): 0.5279755
• Log P: 0.5381035
• 摩尔折射率: 123.3027 cm^3
• 极化性: 46.942963 Å^3
• 极化表面积: 99.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.15
• 极化表面积: 99.79 Å^2
• 可自由旋转的化学键: 7