1-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-phenylpiperidin-4-ol

• ChemBase编号: 676697
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N1CCC(CC1)(c1ccccc1)O
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C21H21FN4O2/c22-18-9-5-4-6-16(18)14-26-15-19(23-24-26)20(27)25-12-10-21(28,11-13-25)17-7-2-1-3-8-17/h1-9,15,28H,10-14H2
• InChIKey: AKPYTAZFGPZFRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-phenylpiperidin-4-ol
• IUPAC传统名: 1-{1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-4-phenylpiperidin-4-ol
• 别名: 1-{[1-(2-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-phenyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.99743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5375493
• LogD (pH = 7.4): 2.5375493
• Log P: 2.5375493
• 摩尔折射率: 114.8737 cm^3
• 极化性: 38.83259 Å^3
• 极化表面积: 71.25 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: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -5.25
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4