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

• ChemBase编号: 837125
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1n(cc(n1)C(C)(C)C)C1CCN(C(=O)CCc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(C)(C)C)CCc1ccccc1C
• InChI: InChI=1S/C21H30N4O/c1-16-7-5-6-8-17(16)9-10-20(26)24-13-11-18(12-14-24)25-15-19(22-23-25)21(2,3)4/h5-8,15,18H,9-14H2,1-4H3
• InChIKey: MHBLQNNXWXTDBQ-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]-3-(2-methylphenyl)propan-1-one
• IUPAC传统名: 1-[4-(4-tert-butyl-1,2,3-triazol-1-yl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one
• 别名: 4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1-[3-(2-methylphenyl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9971633
• LogD (pH = 7.4): 3.9971669
• Log P: 3.9971669
• 摩尔折射率: 115.6987 cm^3
• 极化性: 40.1178 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.72
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5