1-{1-[(2-chlorophenyl)methyl]piperidin-4-yl}-3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)urea

• ChemBase编号: 521176
• 分子式: C18H25ClN6O
• 平均质量: 376.8837
• 单一同位素质量: 376.17783713
• SMILES: n1c(nn(c1CC)C)NC(=O)NC1CCN(Cc2c(Cl)cccc2)CC1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NC1CCN(CC1)Cc1ccccc1Cl
• InChI: InChI=1S/C18H25ClN6O/c1-3-16-21-17(23-24(16)2)22-18(26)20-14-8-10-25(11-9-14)12-13-6-4-5-7-15(13)19/h4-7,14H,3,8-12H2,1-2H3,(H2,20,22,23,26)
• InChIKey: RVQPXOXLPIYGFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-chlorophenyl)methyl]piperidin-4-yl}-3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)urea
• IUPAC传统名: 1-{1-[(2-chlorophenyl)methyl]piperidin-4-yl}-3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)urea
• 别名: N-[1-(2-chlorobenzyl)piperidin-4-yl]-N'-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.684968
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5736345
• LogD (pH = 7.4): 2.2617078
• Log P: 2.7001376
• 摩尔折射率: 116.454 cm^3
• 极化性: 39.13201 Å^3
• 极化表面积: 75.08 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: 4
• 质子供体: 2
• Log P: 3.08
• LOG S: -4.58
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5