4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-N-(3,4-dimethylphenyl)piperidine-1-carboxamide

• ChemBase编号: 793420
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1n(cc(n1)C(C)(C)C)C1CCN(C(=O)Nc2cc(c(cc2)C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(C)(C)C)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H29N5O/c1-14-6-7-16(12-15(14)2)21-19(26)24-10-8-17(9-11-24)25-13-18(22-23-25)20(3,4)5/h6-7,12-13,17H,8-11H2,1-5H3,(H,21,26)
• InChIKey: XZOZPHILOKTXRO-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-(3,4-dimethylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-(4-tert-butyl-1,2,3-triazol-1-yl)-N-(3,4-dimethylphenyl)piperidine-1-carboxamide
• 别名: 4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-N-(3,4-dimethylphenyl)piperidine-1-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.96

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.803452
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.139375
• LogD (pH = 7.4): 4.1393785
• Log P: 4.139379
• 摩尔折射率: 116.5488 cm^3
• 极化性: 39.32223 Å^3
• 极化表面积: 63.05 Å^2