2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide

• ChemBase编号: 686280
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: C(C1N(Cc2c(c(c(cc2)OC)C)C)CCNC1=O)C(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C22H31N5O3/c1-14-11-24-20(25-14)13-26(4)21(28)10-18-22(29)23-8-9-27(18)12-17-6-7-19(30-5)16(3)15(17)2/h6-7,11,18H,8-10,12-13H2,1-5H3,(H,23,29)(H,24,25)
• InChIKey: SUVRMOQGIJPXCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide
• 别名: 2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.645571
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8828645
• LogD (pH = 7.4): 0.80063707
• Log P: 0.8849075
• 摩尔折射率: 115.6116 cm^3
• 极化性: 44.346294 Å^3
• 极化表面积: 90.56 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: 5
• 质子供体: 2
• Log P: 1.92
• LOG S: -2.33
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 6