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

• ChemBase编号: 477601
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: c1(nnn(c1)C1CN(C(=O)c2c(F)cccc2)CCC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)C1CCCN(C1)C(=O)c1ccccc1F)C
• InChI: InChI=1S/C19H24FN5O2/c1-13(2)10-21-18(26)17-12-25(23-22-17)14-6-5-9-24(11-14)19(27)15-7-3-4-8-16(15)20/h3-4,7-8,12-14H,5-6,9-11H2,1-2H3,(H,21,26)
• InChIKey: NEYNJALKJQYXLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.719773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4326792
• LogD (pH = 7.4): 2.4326613
• Log P: 2.4326797
• 摩尔折射率: 111.0541 cm^3
• 极化性: 37.115955 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -5.46
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4