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

• ChemBase编号: 387711
• 分子式: C20H26F2N4O2
• 平均质量: 392.4428464
• 单一同位素质量: 392.20238253
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1nnn(c1)Cc1c(F)cccc1F)CC(C)C
• InChI: InChI=1S/C20H26F2N4O2/c1-13(2)10-19(27)14-6-8-25(9-7-14)20(28)18-12-26(24-23-18)11-15-16(21)4-3-5-17(15)22/h3-5,12-14,19,27H,6-11H2,1-2H3
• InChIKey: KQYDMHVOTGFSTI-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-4-yl)-3-methylbutan-1-ol
• IUPAC传统名: 1-(1-{1-[(2,6-difluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidin-4-yl)-3-methylbutan-1-ol
• 别名: 1-(1-{[1-(2,6-difluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-piperidinyl)-3-methyl-1-butanol

理论计算性质

JChem

• Acid pKa: 14.93864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1632953
• LogD (pH = 7.4): 3.1632953
• Log P: 3.1632953
• 摩尔折射率: 113.4983 cm^3
• 极化性: 38.20345 Å^3
• 极化表面积: 71.25 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: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -5.06
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5