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

• ChemBase编号: 705619
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)C1CCN(C(=O)C2CCCC2)CC1)C
• Canonical SMILES: CC(n1cnnc1CN(C(=O)C1CCN(CC1)C(=O)C1CCCC1)C)C
• InChI: InChI=1S/C19H31N5O2/c1-14(2)24-13-20-21-17(24)12-22(3)18(25)16-8-10-23(11-9-16)19(26)15-6-4-5-7-15/h13-16H,4-12H2,1-3H3
• InChIKey: RXGTZGVNIDCISS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methylpiperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-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): 0.51518124
• LogD (pH = 7.4): 0.515293
• Log P: 0.51529443
• 摩尔折射率: 102.0327 cm^3
• 极化性: 38.471634 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: 0.94
• LOG S: -2.64
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5