2-{4-[(4-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}-N-(propan-2-yl)pyridine-4-carboxamide

• ChemBase编号: 546471
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(c2cc(C(=O)NC(C)C)ccn2)CC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)c1nccc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C21H26N4O3/c1-15(2)23-21(27)17-8-9-22-19(12-17)24-10-11-25(20(26)14-24)13-16-4-6-18(28-3)7-5-16/h4-9,12,15H,10-11,13-14H2,1-3H3,(H,23,27)
• InChIKey: PEZNQKBIDJQFRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}-N-(propan-2-yl)pyridine-4-carboxamide
• IUPAC传统名: N-isopropyl-2-{4-[(4-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-4-carboxamide
• 别名: N-isopropyl-2-[4-(4-methoxybenzyl)-3-oxo-1-piperazinyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.409108
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7707798
• LogD (pH = 7.4): 1.8187934
• Log P: 1.8194438
• 摩尔折射率: 108.5927 cm^3
• 极化性: 40.73391 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.86
• LOG S: -2.56
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6