N-{2-methyl-5-[(propan-2-yl)carbamoyl]phenyl}-4-(pyridin-4-yl)piperazine-1-carboxamide

• ChemBase编号: 634394
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C(=O)(N1CCN(c2ccncc2)CC1)Nc1cc(C(=O)NC(C)C)ccc1C
• Canonical SMILES: CC(NC(=O)c1ccc(c(c1)NC(=O)N1CCN(CC1)c1ccncc1)C)C
• InChI: InChI=1S/C21H27N5O2/c1-15(2)23-20(27)17-5-4-16(3)19(14-17)24-21(28)26-12-10-25(11-13-26)18-6-8-22-9-7-18/h4-9,14-15H,10-13H2,1-3H3,(H,23,27)(H,24,28)
• InChIKey: OOTAZJFUQDINMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methyl-5-[(propan-2-yl)carbamoyl]phenyl}-4-(pyridin-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[5-(isopropylcarbamoyl)-2-methylphenyl]-4-(pyridin-4-yl)piperazine-1-carboxamide
• 别名: N-{5-[(isopropylamino)carbonyl]-2-methylphenyl}-4-pyridin-4-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.21049
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.22352
• LogD (pH = 7.4): 1.3718323
• Log P: 2.206451
• 摩尔折射率: 111.9665 cm^3
• 极化性: 41.096256 Å^3
• 极化表面积: 77.57 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: 2
• Log P: 1.45
• LOG S: -3.22
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 4