N,N-diethyl-1-[1-(2-methyl-2-phenylpropanoyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 824185
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(nnn(c1)C1CCN(C(=O)C(c2ccccc2)(C)C)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCN(CC1)C(=O)C(c1ccccc1)(C)C)CC
• InChI: InChI=1S/C22H31N5O2/c1-5-25(6-2)20(28)19-16-27(24-23-19)18-12-14-26(15-13-18)21(29)22(3,4)17-10-8-7-9-11-17/h7-11,16,18H,5-6,12-15H2,1-4H3
• InChIKey: MRBMJWQOBLLOOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[1-(2-methyl-2-phenylpropanoyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-[1-(2-methyl-2-phenylpropanoyl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-[1-(2-methyl-2-phenylpropanoyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6047292
• LogD (pH = 7.4): 2.6047297
• Log P: 2.6047297
• 摩尔折射率: 124.8351 cm^3
• 极化性: 43.1202 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.3
• LOG S: -3.21
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6