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

• ChemBase编号: 468420
• 分子式: C17H23ClN6O
• 平均质量: 362.85712
• 单一同位素质量: 362.16218707
• SMILES: c1(ncn(n1)CC)NC(=O)NC1CCN(Cc2c(Cl)cccc2)CC1
• Canonical SMILES: CCn1cnc(n1)NC(=O)NC1CCN(CC1)Cc1ccccc1Cl
• InChI: InChI=1S/C17H23ClN6O/c1-2-24-12-19-16(22-24)21-17(25)20-14-7-9-23(10-8-14)11-13-5-3-4-6-15(13)18/h3-6,12,14H,2,7-11H2,1H3,(H2,20,21,22,25)
• InChIKey: DWTMVZZDYZCABO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.67813
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1068421
• LogD (pH = 7.4): 1.7949147
• Log P: 2.233345
• 摩尔折射率: 112.135 cm^3
• 极化性: 37.37423 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: 2.81
• LOG S: -4.25
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5