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

• ChemBase编号: 602381
• 分子式: C22H31N5O4
• 平均质量: 429.51264
• 单一同位素质量: 429.2376045
• SMILES: n1(nc(cc1C)C)CCNC(=O)CC1N(Cc2c(c(OC)ccc2)OC)CCNC1=O
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)NCCn1nc(cc1C)C
• InChI: InChI=1S/C22H31N5O4/c1-15-12-16(2)27(25-15)11-9-23-20(28)13-18-22(29)24-8-10-26(18)14-17-6-5-7-19(30-3)21(17)31-4/h5-7,12,18H,8-11,13-14H2,1-4H3,(H,23,28)(H,24,29)
• InChIKey: AKAKUQCGLDXUCX-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-1-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]acetamide
• 别名: 2-[1-(2,3-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.633059
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.19018993
• LogD (pH = 7.4): 0.21801724
• Log P: 0.22669007
• 摩尔折射率: 128.3434 cm^3
• 极化性: 45.108143 Å^3
• 极化表面积: 97.72 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: 7
• 质子供体: 2
• Log P: 1.67
• LOG S: -1.9
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 7