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

• ChemBase编号: 377163
• 分子式: C21H26F3N5O
• 平均质量: 421.4592496
• 单一同位素质量: 421.20894514
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N1CCN(c2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCCC1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H26F3N5O/c22-21(23,24)17-7-4-8-18(13-17)27-9-11-28(12-10-27)20(30)19-15-29(26-25-19)14-16-5-2-1-3-6-16/h4,7-8,13,15-16H,1-3,5-6,9-12,14H2
• InChIKey: SCKLUVHQUFBGOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-[1-(cyclohexylmethyl)-1,2,3-triazole-4-carbonyl]-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-{[1-(cyclohexylmethyl)-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): 4.4339557
• LogD (pH = 7.4): 4.434438
• Log P: 4.4344444
• 摩尔折射率: 120.0855 cm^3
• 极化性: 39.663685 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 3.56
• LOG S: -6.16
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4