1-[1-(2-phenylethyl)-1H-1,2,3-triazole-4-carbonyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 482307
• 分子式: C23H23F3N4O2
• 平均质量: 444.4495296
• 单一同位素质量: 444.17731066
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H23F3N4O2/c24-23(25,26)19-8-4-7-18(15-19)22(32)10-13-29(14-11-22)21(31)20-16-30(28-27-20)12-9-17-5-2-1-3-6-17/h1-8,15-16,32H,9-14H2
• InChIKey: RROZYDNSGPPKKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.929952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5613568
• LogD (pH = 7.4): 3.5613568
• Log P: 3.561357
• 摩尔折射率: 125.386 cm^3
• 极化性: 41.988045 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: 2.34
• LOG S: -7.2
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5