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

• ChemBase编号: 461803
• 分子式: C22H31N5O4
• 平均质量: 429.51264
• 单一同位素质量: 429.2376045
• SMILES: c1(CN(C(=O)CC2N(Cc3cc(cc(c3)OC)OC)CCNC2=O)C)c([nH]nc1C)C
• Canonical SMILES: COc1cc(cc(c1)OC)CN1CCNC(=O)C1CC(=O)N(Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C22H31N5O4/c1-14-19(15(2)25-24-14)13-26(3)21(28)11-20-22(29)23-6-7-27(20)12-16-8-17(30-4)10-18(9-16)31-5/h8-10,20H,6-7,11-13H2,1-5H3,(H,23,29)(H,24,25)
• InChIKey: PMJFNMPPXVDGEK-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-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide
• 别名: 2-[1-(3,5-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.822239
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.26873514
• LogD (pH = 7.4): 0.23711586
• Log P: 0.24944232
• 摩尔折射率: 118.5477 cm^3
• 极化性: 45.103527 Å^3
• 极化表面积: 99.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.55
• LOG S: -0.81
• 极化表面积: 99.79 Å^2
• 可自由旋转的化学键: 6