1-[2-(piperidin-1-ylmethyl)phenyl]-3-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]urea

• ChemBase编号: 740343
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: C(=O)(Nc1c(CN2CCCCC2)cccc1)NC(Cn1ncnc1)C
• Canonical SMILES: CC(Cn1cncn1)NC(=O)Nc1ccccc1CN1CCCCC1
• InChI: InChI=1S/C18H26N6O/c1-15(11-24-14-19-13-20-24)21-18(25)22-17-8-4-3-7-16(17)12-23-9-5-2-6-10-23/h3-4,7-8,13-15H,2,5-6,9-12H2,1H3,(H2,21,22,25)
• InChIKey: GFUDVQWKAFOWKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(piperidin-1-ylmethyl)phenyl]-3-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]urea
• IUPAC传统名: 1-[2-(piperidin-1-ylmethyl)phenyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
• 别名: N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-N'-[2-(piperidin-1-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.083657
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.94573003
• LogD (pH = 7.4): 0.81870896
• Log P: 1.8524859
• 摩尔折射率: 111.7644 cm^3
• 极化性: 37.39099 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.74
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 6