1-(1-{1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-3-yl)propan-1-one

• ChemBase编号: 650559
• 分子式: C18H20F2N4O2
• 平均质量: 362.3738064
• 单一同位素质量: 362.15543234
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N1CC(C(=O)CC)CCC1
• Canonical SMILES: CCC(=O)C1CCCN(C1)C(=O)c1nnn(c1)Cc1c(F)cccc1F
• InChI: InChI=1S/C18H20F2N4O2/c1-2-17(25)12-5-4-8-23(9-12)18(26)16-11-24(22-21-16)10-13-14(19)6-3-7-15(13)20/h3,6-7,11-12H,2,4-5,8-10H2,1H3
• InChIKey: SVYYWTJSYJNEQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-3-yl)propan-1-one
• IUPAC传统名: 1-(1-{1-[(2,6-difluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidin-3-yl)propan-1-one
• 别名: 1-(1-{[1-(2,6-difluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-piperidinyl)-1-propanone

理论计算性质

JChem

• Acid pKa: 19.665934
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.973129
• LogD (pH = 7.4): 2.9731293
• Log P: 2.9731293
• 摩尔折射率: 103.2695 cm^3
• 极化性: 34.020298 Å^3
• 极化表面积: 68.09 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: 5
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.55
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4