1-{2-[1-(4-tert-butylbenzoyl)piperidin-2-yl]ethyl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 864566
• 分子式: C24H35N5O2
• 平均质量: 425.567
• 单一同位素质量: 425.27907539
• SMILES: c1(nnn(c1)CCC1N(C(=O)c2ccc(C(C)(C)C)cc2)CCCC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCC1CCCCN1C(=O)c1ccc(cc1)C(C)(C)C)C
• InChI: InChI=1S/C24H35N5O2/c1-17(2)25-22(30)21-16-28(27-26-21)15-13-20-8-6-7-14-29(20)23(31)18-9-11-19(12-10-18)24(3,4)5/h9-12,16-17,20H,6-8,13-15H2,1-5H3,(H,25,30)
• InChIKey: JEUJXKLEZGKXBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(4-tert-butylbenzoyl)piperidin-2-yl]ethyl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{2-[1-(4-tert-butylbenzoyl)piperidin-2-yl]ethyl}-N-isopropyl-1,2,3-triazole-4-carboxamide
• 别名: 1-{2-[1-(4-tert-butylbenzoyl)-2-piperidinyl]ethyl}-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.850226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8686416
• LogD (pH = 7.4): 3.8686285
• Log P: 3.868642
• 摩尔折射率: 134.3932 cm^3
• 极化性: 46.506737 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.59
• LOG S: -6.49
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6