1-{4-[4-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)piperazin-1-yl]phenyl}ethan-1-one

• ChemBase编号: 416175
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N1CCN(c2ccc(C(=O)C)cc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)N1CCN(CC1)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C21H27N5O2/c1-16(27)17-7-9-18(10-8-17)24-11-13-25(14-12-24)21(28)20-15-26(23-22-20)19-5-3-2-4-6-19/h7-10,15,19H,2-6,11-14H2,1H3
• InChIKey: LSPCYBYQWLPINV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)piperazin-1-yl]phenyl}ethan-1-one
• IUPAC传统名: 1-{4-[4-(1-cyclohexyl-1,2,3-triazole-4-carbonyl)piperazin-1-yl]phenyl}ethanone
• 别名: 1-(4-{4-[(1-cyclohexyl-1H-1,2,3-triazol-4-yl)carbonyl]-1-piperazinyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.563396
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7991292
• LogD (pH = 7.4): 2.7992294
• Log P: 2.7992306
• 摩尔折射率: 119.7838 cm^3
• 极化性: 40.46454 Å^3
• 极化表面积: 71.33 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: 0
• Log P: 1.51
• LOG S: -4.63
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4