1-cyclobutanecarbonyl-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 584528
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)C1CCN(C(=O)C2CCC2)CC1)C
• Canonical SMILES: CC(n1cnnc1CN(C(=O)C1CCN(CC1)C(=O)C1CCC1)C)C
• InChI: InChI=1S/C18H29N5O2/c1-13(2)23-12-19-20-16(23)11-21(3)17(24)15-7-9-22(10-8-15)18(25)14-5-4-6-14/h12-15H,4-11H2,1-3H3
• InChIKey: JAOYAAVIBDXCJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methylpiperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.070612885
• LogD (pH = 7.4): 0.07072436
• Log P: 0.07072578
• 摩尔折射率: 97.4317 cm^3
• 极化性: 36.636295 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.38
• LOG S: -2.06
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5