N-[2-methyl-4-(propylcarbamoyl)phenyl]-3-(pyrimidin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 584511
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C(=O)(N1CC(c2ncncc2)CCC1)Nc1c(cc(C(=O)NCCC)cc1)C
• Canonical SMILES: CCCNC(=O)c1ccc(c(c1)C)NC(=O)N1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C21H27N5O2/c1-3-9-23-20(27)16-6-7-18(15(2)12-16)25-21(28)26-11-4-5-17(13-26)19-8-10-22-14-24-19/h6-8,10,12,14,17H,3-5,9,11,13H2,1-2H3,(H,23,27)(H,25,28)
• InChIKey: UQGYYRSVJYSIHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-4-(propylcarbamoyl)phenyl]-3-(pyrimidin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[2-methyl-4-(propylcarbamoyl)phenyl]-3-(pyrimidin-4-yl)piperidine-1-carboxamide
• 别名: N-{2-methyl-4-[(propylamino)carbonyl]phenyl}-3-pyrimidin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.947634
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4252732
• LogD (pH = 7.4): 2.425299
• Log P: 2.4253004
• 摩尔折射率: 110.578 cm^3
• 极化性: 40.912487 Å^3
• 极化表面积: 87.22 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: 4
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.27
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5