1-(4-methylphenyl)-3-{[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl}urea

• ChemBase编号: 457731
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C(=O)(Nc1ccc(cc1)C)NCC1CN(Cc2ccncc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C)NCC1CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C20H26N4O/c1-16-4-6-19(7-5-16)23-20(25)22-13-18-3-2-12-24(15-18)14-17-8-10-21-11-9-17/h4-11,18H,2-3,12-15H2,1H3,(H2,22,23,25)
• InChIKey: FJQUWBCNHGVJMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylphenyl)-3-{[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl}urea
• IUPAC传统名: 1-(4-methylphenyl)-3-{[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl}urea
• 别名: N-(4-methylphenyl)-N'-{[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl}urea

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.33
• LOG S: -2.36
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 2
• LogD (pH = 5.5): -0.1553525
• LogD (pH = 7.4): 1.6098831
• Log P: 2.6502724
• 摩尔折射率: 102.1616 cm^3
• 极化性: 38.652504 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.972918
• 质子受体: 3