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

• ChemBase编号: 338621
• 分子式: C17H21FN4O2
• 平均质量: 332.3726432
• 单一同位素质量: 332.16485415
• SMILES: n1nc(cn1CC1CCN(C(=O)Cc2ccc(F)cc2)CC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)C(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H21FN4O2/c18-15-3-1-13(2-4-15)9-17(24)21-7-5-14(6-8-21)10-22-11-16(12-23)19-20-22/h1-4,11,14,23H,5-10,12H2
• InChIKey: QIMSKEYVNPSOOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.904898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.025694
• LogD (pH = 7.4): 1.025695
• Log P: 1.0256951
• 摩尔折射率: 99.0907 cm^3
• 极化性: 33.16228 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: 1.59
• LOG S: -2.98
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5