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

• ChemBase编号: 407041
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCCC1)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C22H31N5O2/c28-22(21-18-27(24-23-21)17-19-7-3-1-4-8-19)26-13-11-25(12-14-26)15-16-29-20-9-5-2-6-10-20/h2,5-6,9-10,18-19H,1,3-4,7-8,11-17H2
• InChIKey: JUIWVCDEIWOWJN-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-(2-phenoxyethyl)piperazine
• IUPAC传统名: 1-[1-(cyclohexylmethyl)-1,2,3-triazole-4-carbonyl]-4-(2-phenoxyethyl)piperazine
• 别名: 1-{[1-(cyclohexylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(2-phenoxyethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3518445
• LogD (pH = 7.4): 3.2673945
• Log P: 3.3095253
• 摩尔折射率: 124.1655 cm^3
• 极化性: 43.307625 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 3.7
• LOG S: -3.43
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7