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

• ChemBase编号: 608638
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(c2cc(C(=O)NC3CC3)ccn2)CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)c1nccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C21H24N4O2/c1-15-2-4-16(5-3-15)13-25-11-10-24(14-20(25)26)19-12-17(8-9-22-19)21(27)23-18-6-7-18/h2-5,8-9,12,18H,6-7,10-11,13-14H2,1H3,(H,23,27)
• InChIKey: CDIULFLYLOCBGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.401436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1341584
• LogD (pH = 7.4): 2.182069
• Log P: 2.182718
• 摩尔折射率: 105.2145 cm^3
• 极化性: 39.244713 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.83
• LOG S: -2.46
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5