1-[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-(2-methylphenoxy)ethan-1-one

• ChemBase编号: 356723
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1n(cc(n1)C(C)(C)C)C1CCN(C(=O)COc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(C)(C)C)COc1ccccc1C
• InChI: InChI=1S/C20H28N4O2/c1-15-7-5-6-8-17(15)26-14-19(25)23-11-9-16(10-12-23)24-13-18(21-22-24)20(2,3)4/h5-8,13,16H,9-12,14H2,1-4H3
• InChIKey: VCBONRFJUCZLIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-(2-methylphenoxy)ethan-1-one
• IUPAC传统名: 1-[4-(4-tert-butyl-1,2,3-triazol-1-yl)piperidin-1-yl]-2-(2-methylphenoxy)ethanone
• 别名: 4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1-[(2-methylphenoxy)acetyl]piperidine

理论计算性质

JChem

• Acid pKa: 16.584972
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2351587
• LogD (pH = 7.4): 3.235162
• Log P: 3.235162
• 摩尔折射率: 112.3379 cm^3
• 极化性: 38.95677 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.86
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5