1-[1-(4-fluorobenzoyl)piperidin-4-yl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 462221
• 分子式: C18H22FN5O2
• 平均质量: 359.3979832
• 单一同位素质量: 359.17575319
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2ccc(cc2)F)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)C1CCN(CC1)C(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C18H22FN5O2/c1-12(2)20-17(25)16-11-24(22-21-16)15-7-9-23(10-8-15)18(26)13-3-5-14(19)6-4-13/h3-6,11-12,15H,7-10H2,1-2H3,(H,20,25)
• InChIKey: WTULPWZADGSNRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-fluorobenzoyl)piperidin-4-yl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[1-(4-fluorobenzoyl)piperidin-4-yl]-N-isopropyl-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(4-fluorobenzoyl)-4-piperidinyl]-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.843215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.504356
• LogD (pH = 7.4): 1.5043427
• Log P: 1.5043565
• 摩尔折射率: 106.6981 cm^3
• 极化性: 35.285717 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -5.14
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3