1-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-4-(diphenylmethyl)piperazine

• ChemBase编号: 374712
• 分子式: C26H31N5O
• 平均质量: 429.55724
• 单一同位素质量: 429.25286064
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)N1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H31N5O/c32-26(24-20-31(28-27-24)23-14-8-3-9-15-23)30-18-16-29(17-19-30)25(21-10-4-1-5-11-21)22-12-6-2-7-13-22/h1-2,4-7,10-13,20,23,25H,3,8-9,14-19H2
• InChIKey: GPOSZVRDGFTKIN-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-(diphenylmethyl)piperazine
• IUPAC传统名: 1-(1-cyclohexyl-1,2,3-triazole-4-carbonyl)-4-(diphenylmethyl)piperazine
• 别名: 1-[(1-cyclohexyl-1H-1,2,3-triazol-4-yl)carbonyl]-4-(diphenylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5286999
• LogD (pH = 7.4): 4.7593226
• Log P: 4.859176
• 摩尔折射率: 137.7779 cm^3
• 极化性: 48.53473 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: 5
• 质子供体: 0
• Log P: 4.22
• LOG S: -5.0
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5