3-[4-(piperidine-1-carbonyl)phenyl]-1-[1-(pyridin-4-yl)propan-2-yl]urea

• ChemBase编号: 653935
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(=O)(N1CCCCC1)c1ccc(NC(=O)NC(Cc2ccncc2)C)cc1
• Canonical SMILES: CC(Cc1ccncc1)NC(=O)Nc1ccc(cc1)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H26N4O2/c1-16(15-17-9-11-22-12-10-17)23-21(27)24-19-7-5-18(6-8-19)20(26)25-13-3-2-4-14-25/h5-12,16H,2-4,13-15H2,1H3,(H2,23,24,27)
• InChIKey: NBDYXTCDRKZYBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(piperidine-1-carbonyl)phenyl]-1-[1-(pyridin-4-yl)propan-2-yl]urea
• IUPAC传统名: 3-[4-(piperidine-1-carbonyl)phenyl]-1-[1-(pyridin-4-yl)propan-2-yl]urea
• 别名: N-(1-methyl-2-pyridin-4-ylethyl)-N'-[4-(piperidin-1-ylcarbonyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.957683
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3452768
• LogD (pH = 7.4): 2.4597464
• Log P: 2.4614823
• 摩尔折射率: 107.1377 cm^3
• 极化性: 40.02966 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 1.81
• LOG S: -2.12
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5