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

• ChemBase编号: 522717
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: c1(nnn(c1)CCC1N(C(=O)CCc2ccc(cc2)C)CCCC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCC1CCCCN1C(=O)CCc1ccc(cc1)C)C
• InChI: InChI=1S/C23H33N5O2/c1-17(2)24-23(30)21-16-27(26-25-21)15-13-20-6-4-5-14-28(20)22(29)12-11-19-9-7-18(3)8-10-19/h7-10,16-17,20H,4-6,11-15H2,1-3H3,(H,24,30)
• InChIKey: PJHKOECYRNVHAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[3-(4-methylphenyl)propanoyl]piperidin-2-yl}ethyl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-isopropyl-1-(2-{1-[3-(4-methylphenyl)propanoyl]piperidin-2-yl}ethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-isopropyl-1-(2-{1-[3-(4-methylphenyl)propanoyl]-2-piperidinyl}ethyl)-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): 3.2617407
• LogD (pH = 7.4): 3.2617278
• Log P: 3.2617414
• 摩尔折射率: 129.4209 cm^3
• 极化性: 44.885227 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.54
• LOG S: -6.33
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7