2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide

• ChemBase编号: 381447
• 分子式: C20H26FN5O3
• 平均质量: 403.4505432
• 单一同位素质量: 403.20196794
• SMILES: C(C1N(Cc2c(cc(cc2)OC)F)CCNC1=O)C(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C20H26FN5O3/c1-13-10-23-18(24-13)12-25(2)19(27)9-17-20(28)22-6-7-26(17)11-14-4-5-15(29-3)8-16(14)21/h4-5,8,10,17H,6-7,9,11-12H2,1-3H3,(H,22,28)(H,23,24)
• InChIKey: OEUAFTULJOHGLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0597925
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8870363
• LogD (pH = 7.4): -0.022901861
• Log P: 7.66636E-4
• 摩尔折射率: 105.7456 cm^3
• 极化性: 40.53283 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: 1.31
• LOG S: -0.65
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 6