N-(2-fluoro-4-methoxyphenyl)-2-methyl-4-[(4-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide

• ChemBase编号: 609195
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: N1(C(=O)Nc2c(cc(cc2)OC)F)C(C(=O)N(CC1)Cc1ccc(cc1)C)C
• Canonical SMILES: COc1ccc(c(c1)F)NC(=O)N1CCN(C(=O)C1C)Cc1ccc(cc1)C
• InChI: InChI=1S/C21H24FN3O3/c1-14-4-6-16(7-5-14)13-24-10-11-25(15(2)20(24)26)21(27)23-19-9-8-17(28-3)12-18(19)22/h4-9,12,15H,10-11,13H2,1-3H3,(H,23,27)
• InChIKey: BQJUAHAYHNFHTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-4-methoxyphenyl)-2-methyl-4-[(4-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-(2-fluoro-4-methoxyphenyl)-2-methyl-4-[(4-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide
• 别名: N-(2-fluoro-4-methoxyphenyl)-2-methyl-4-(4-methylbenzyl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.583557
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0633197
• LogD (pH = 7.4): 3.063293
• Log P: 3.0633202
• 摩尔折射率: 105.9496 cm^3
• 极化性: 39.59281 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -4.07
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4