1-(piperidin-4-ylmethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea

• ChemBase编号: 359663
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(c2ccc(NC(=O)NCC3CCNCC3)cc2)c[nH]nc1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1c[nH]nc1)NCC1CCNCC1
• InChI: InChI=1S/C16H21N5O/c22-16(18-9-12-5-7-17-8-6-12)21-15-3-1-13(2-4-15)14-10-19-20-11-14/h1-4,10-12,17H,5-9H2,(H,19,20)(H2,18,21,22)
• InChIKey: TVYPDFCWXLHMLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(piperidin-4-ylmethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea
• IUPAC传统名: 1-(piperidin-4-ylmethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea
• 别名: N-(piperidin-4-ylmethyl)-N'-[4-(1H-pyrazol-4-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.3628025
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -2.064494
• LogD (pH = 7.4): -1.3967558
• Log P: 1.156855
• 摩尔折射率: 88.2924 cm^3
• 极化性: 34.108753 Å^3
• 极化表面积: 81.84 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: 4
• Log P: 1.95
• LOG S: -3.05
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 4