1-cyclohexyl-N-[2-phenyl-2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 477417
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NCC(N1CCCCC1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)NCC(c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C22H31N5O/c28-22(20-17-27(25-24-20)19-12-6-2-7-13-19)23-16-21(18-10-4-1-5-11-18)26-14-8-3-9-15-26/h1,4-5,10-11,17,19,21H,2-3,6-9,12-16H2,(H,23,28)
• InChIKey: WAWXZTDWXRPWRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-[2-phenyl-2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-[2-phenyl-2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-cyclohexyl-N-[2-phenyl-2-(1-piperidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.700821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3963758
• LogD (pH = 7.4): 3.166917
• Log P: 3.932918
• 摩尔折射率: 122.3796 cm^3
• 极化性: 42.622044 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 3.88
• LOG S: -4.69
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6