1-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-4-(4-methoxyphenyl)-2-methylpiperazine

• ChemBase编号: 427910
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(C(=O)N2C(CN(c3ccc(cc3)OC)CC2)C)nnn(c1)C1CCCCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)C(=O)c1nnn(c1)C1CCCCC1
• InChI: InChI=1S/C21H29N5O2/c1-16-14-24(17-8-10-19(28-2)11-9-17)12-13-25(16)21(27)20-15-26(23-22-20)18-6-4-3-5-7-18/h8-11,15-16,18H,3-7,12-14H2,1-2H3
• InChIKey: MXGZLNFAGFOVLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-4-(4-methoxyphenyl)-2-methylpiperazine
• IUPAC传统名: 1-(1-cyclohexyl-1,2,3-triazole-4-carbonyl)-4-(4-methoxyphenyl)-2-methylpiperazine
• 别名: 1-[(1-cyclohexyl-1H-1,2,3-triazol-4-yl)carbonyl]-4-(4-methoxyphenyl)-2-methylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4810355
• LogD (pH = 7.4): 3.5002365
• Log P: 3.5004869
• 摩尔折射率: 120.263 cm^3
• 极化性: 41.08511 Å^3
• 极化表面积: 63.49 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: 2.3
• LOG S: -5.08
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 3