1-(3-cyanophenyl)-3-{[1-(propan-2-yl)piperidin-3-yl]methyl}urea

• ChemBase编号: 391892
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: N1(CC(CNC(=O)Nc2cc(C#N)ccc2)CCC1)C(C)C
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)NCC1CCCN(C1)C(C)C
• InChI: InChI=1S/C17H24N4O/c1-13(2)21-8-4-6-15(12-21)11-19-17(22)20-16-7-3-5-14(9-16)10-18/h3,5,7,9,13,15H,4,6,8,11-12H2,1-2H3,(H2,19,20,22)
• InChIKey: OBUCNUSTKPFUIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyanophenyl)-3-{[1-(propan-2-yl)piperidin-3-yl]methyl}urea
• IUPAC传统名: 1-(3-cyanophenyl)-3-[(1-isopropylpiperidin-3-yl)methyl]urea
• 别名: N-(3-cyanophenyl)-N'-[(1-isopropylpiperidin-3-yl)methyl]urea

理论计算性质

JChem

• 极化性: 33.70224 Å^3
• 极化表面积: 68.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.209989
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1083342
• LogD (pH = 7.4): 0.22561356
• Log P: 2.2595296
• 摩尔折射率: 89.5537 cm^3

Provided by Chembridge

• 极化表面积: 68.16 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.15