1-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 532933
• 分子式: C23H24F3N5O
• 平均质量: 443.4647696
• 单一同位素质量: 443.19329507
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N1CCN(c2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)CCCc1ccccc1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H24F3N5O/c24-23(25,26)19-9-4-10-20(16-19)29-12-14-30(15-13-29)22(32)21-17-31(28-27-21)11-5-8-18-6-2-1-3-7-18/h1-4,6-7,9-10,16-17H,5,8,11-15H2
• InChIKey: OHCCSDKBYAKPOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.777375
• LogD (pH = 7.4): 4.777858
• Log P: 4.777864
• 摩尔折射率: 128.3091 cm^3
• 极化性: 42.483616 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.39
• LOG S: -6.99
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6