1-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-4-[(2-fluorophenyl)methyl]piperidine

• ChemBase编号: 375094
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N1CCC(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)N1CCC(CC1)Cc1ccccc1F
• InChI: InChI=1S/C21H27FN4O/c22-19-9-5-4-6-17(19)14-16-10-12-25(13-11-16)21(27)20-15-26(24-23-20)18-7-2-1-3-8-18/h4-6,9,15-16,18H,1-3,7-8,10-14H2
• InChIKey: ATPNKDXJDSKLLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-4-[(2-fluorophenyl)methyl]piperidine
• IUPAC传统名: 1-(1-cyclohexyl-1,2,3-triazole-4-carbonyl)-4-[(2-fluorophenyl)methyl]piperidine
• 别名: 1-[(1-cyclohexyl-1H-1,2,3-triazol-4-yl)carbonyl]-4-(2-fluorobenzyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.361803
• LogD (pH = 7.4): 4.361803
• Log P: 4.361803
• 摩尔折射率: 114.4354 cm^3
• 极化性: 38.85746 Å^3
• 极化表面积: 51.02 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: 4
• 质子供体: 0
• Log P: 3.7
• LOG S: -5.67
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4