1-[1-(2-cyclohexylethyl)-1H-1,2,3-triazole-4-carbonyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 543133
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCC1)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C22H32N6O/c1-18-6-5-10-23-20(18)16-26-12-14-27(15-13-26)22(29)21-17-28(25-24-21)11-9-19-7-3-2-4-8-19/h5-6,10,17,19H,2-4,7-9,11-16H2,1H3
• InChIKey: IICZLNCCHLZLQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-cyclohexylethyl)-1H-1,2,3-triazole-4-carbonyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-[1-(2-cyclohexylethyl)-1,2,3-triazole-4-carbonyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-{[1-(2-cyclohexylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.772732
• LogD (pH = 7.4): 3.1267204
• Log P: 3.1337845
• 摩尔折射率: 125.266 cm^3
• 极化性: 43.49227 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.84
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6