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

• ChemBase编号: 349768
• 分子式: C21H29N5O4
• 平均质量: 415.48606
• 单一同位素质量: 415.22195443
• SMILES: C(C1N(Cc2cc(cc(c2)OC)OC)CCNC1=O)C(=O)N(CCc1c[nH]nc1)C
• Canonical SMILES: COc1cc(CN2CCNC(=O)C2CC(=O)N(CCc2c[nH]nc2)C)cc(c1)OC
• InChI: InChI=1S/C21H29N5O4/c1-25(6-4-15-12-23-24-13-15)20(27)11-19-21(28)22-5-7-26(19)14-16-8-17(29-2)10-18(9-16)30-3/h8-10,12-13,19H,4-7,11,14H2,1-3H3,(H,22,28)(H,23,24)
• InChIKey: VIGJNXMPRJSFOS-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-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
• 别名: 2-[1-(3,5-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.657735
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.32772726
• LogD (pH = 7.4): 0.19409133
• Log P: 0.20717204
• 摩尔折射率: 113.5615 cm^3
• 极化性: 43.424767 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: 1.26
• LOG S: -0.89
• 极化表面积: 99.79 Å^2
• 可自由旋转的化学键: 7