N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase编号: 459641
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(n(cnn1)CC)CN(C(=O)C1CN(C(=O)CC1)CCCc1ccccc1)C
• Canonical SMILES: CCn1cnnc1CN(C(=O)C1CCC(=O)N(C1)CCCc1ccccc1)C
• InChI: InChI=1S/C21H29N5O2/c1-3-25-16-22-23-19(25)15-24(2)21(28)18-11-12-20(27)26(14-18)13-7-10-17-8-5-4-6-9-17/h4-6,8-9,16,18H,3,7,10-15H2,1-2H3
• InChIKey: UXNMHNVKKHIHBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• 别名: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-6-oxo-1-(3-phenylpropyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8644831
• LogD (pH = 7.4): 0.8646003
• Log P: 0.8646018
• 摩尔折射率: 110.1816 cm^3
• 极化性: 41.410362 Å^3
• 极化表面积: 71.33 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: 0
• Log P: 0.53
• LOG S: -2.91
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7