4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-N-[2-(propan-2-yl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 385897
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1n(cc(n1)C(C)(C)C)C1CCN(C(=O)Nc2c(C(C)C)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(C)(C)C)Nc1ccccc1C(C)C
• InChI: InChI=1S/C21H31N5O/c1-15(2)17-8-6-7-9-18(17)22-20(27)25-12-10-16(11-13-25)26-14-19(23-24-26)21(3,4)5/h6-9,14-16H,10-13H2,1-5H3,(H,22,27)
• InChIKey: MBVKWFRNGUJXPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-N-[2-(propan-2-yl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-(4-tert-butyl-1,2,3-triazol-1-yl)-N-(2-isopropylphenyl)piperidine-1-carboxamide
• 别名: 4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-N-(2-isopropylphenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.4655075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3575416
• LogD (pH = 7.4): 4.357545
• Log P: 4.3575454
• 摩尔折射率: 120.6572 cm^3
• 极化性: 41.239914 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.78
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4