N-(1-{4-[4-(4-fluorophenoxy)piperidine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)-2-methoxyacetamide

• ChemBase编号: 363021
• 分子式: C24H25FN4O4
• 平均质量: 452.4781032
• 单一同位素质量: 452.18598352
• SMILES: n1(ncc(c1)NC(=O)COC)c1ccc(C(=O)N2CCC(CC2)Oc2ccc(F)cc2)cc1
• Canonical SMILES: COCC(=O)Nc1cnn(c1)c1ccc(cc1)C(=O)N1CCC(CC1)Oc1ccc(cc1)F
• InChI: InChI=1S/C24H25FN4O4/c1-32-16-23(30)27-19-14-26-29(15-19)20-6-2-17(3-7-20)24(31)28-12-10-22(11-13-28)33-21-8-4-18(25)5-9-21/h2-9,14-15,22H,10-13,16H2,1H3,(H,27,30)
• InChIKey: GYPSOLXQLVUBNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[4-(4-fluorophenoxy)piperidine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)-2-methoxyacetamide
• IUPAC传统名: N-(1-{4-[4-(4-fluorophenoxy)piperidine-1-carbonyl]phenyl}pyrazol-4-yl)-2-methoxyacetamide
• 别名: N-[1-(4-{[4-(4-fluorophenoxy)-1-piperidinyl]carbonyl}phenyl)-1H-pyrazol-4-yl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 11.090952
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2155488
• LogD (pH = 7.4): 2.2154746
• Log P: 2.2155588
• 摩尔折射率: 122.8085 cm^3
• 极化性: 46.10052 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.33
• LOG S: -6.06
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6