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

• ChemBase编号: 460985
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(n(cnn1)CCC)CNC(=O)C1CN(C(=O)CC1)CCCc1ccccc1
• Canonical SMILES: CCCn1cnnc1CNC(=O)C1CCC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C21H29N5O2/c1-2-12-26-16-23-24-19(26)14-22-21(28)18-10-11-20(27)25(15-18)13-6-9-17-7-4-3-5-8-17/h3-5,7-8,16,18H,2,6,9-15H2,1H3,(H,22,28)
• InChIKey: VOFGGCXNVNFHJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.362704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1633295
• LogD (pH = 7.4): 1.1634462
• Log P: 1.1634481
• 摩尔折射率: 109.8089 cm^3
• 极化性: 41.410362 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -3.52
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7