2-(2,3-difluorophenyl)-1-(3-{[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 665481
• 分子式: C17H20F2N4O2
• 平均质量: 350.3631064
• 单一同位素质量: 350.15543234
• SMILES: n1nc(cn1CC1CN(C(=O)Cc2c(c(F)ccc2)F)CCC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCCN(C1)C(=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C17H20F2N4O2/c18-15-5-1-4-13(17(15)19)7-16(25)22-6-2-3-12(8-22)9-23-10-14(11-24)20-21-23/h1,4-5,10,12,24H,2-3,6-9,11H2
• InChIKey: MWUICZPSPHWCPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenyl)-1-(3-{[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(2,3-difluorophenyl)-1-(3-{[4-(hydroxymethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethanone
• 别名: [1-({1-[(2,3-difluorophenyl)acetyl]-3-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.9048605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2099527
• LogD (pH = 7.4): 1.2099537
• Log P: 1.2099538
• 摩尔折射率: 99.2083 cm^3
• 极化性: 32.993084 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 1.66
• LOG S: -3.17
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5