N-(4-cyano-2-fluorophenyl)-4-(4-methyl-1H-pyrazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 335462
• 分子式: C17H18FN5O
• 平均质量: 327.3561232
• 单一同位素质量: 327.14953844
• SMILES: C(=O)(N1CCC(c2n[nH]cc2C)CC1)Nc1c(cc(C#N)cc1)F
• Canonical SMILES: N#Cc1ccc(c(c1)F)NC(=O)N1CCC(CC1)c1n[nH]cc1C
• InChI: InChI=1S/C17H18FN5O/c1-11-10-20-22-16(11)13-4-6-23(7-5-13)17(24)21-15-3-2-12(9-19)8-14(15)18/h2-3,8,10,13H,4-7H2,1H3,(H,20,22)(H,21,24)
• InChIKey: VFOLUCDHUNPJGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-cyano-2-fluorophenyl)-4-(4-methyl-1H-pyrazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(4-cyano-2-fluorophenyl)-4-(4-methyl-1H-pyrazol-3-yl)piperidine-1-carboxamide
• 别名: N-(4-cyano-2-fluorophenyl)-4-(4-methyl-1H-pyrazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.328068
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5421548
• LogD (pH = 7.4): 2.542189
• Log P: 2.5422387
• 摩尔折射率: 90.4454 cm^3
• 极化性: 32.684227 Å^3
• 极化表面积: 84.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.28
• 极化表面积: 84.81 Å^2
• 可自由旋转的化学键: 2