1-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-3-(3-fluoro-4-methoxybenzoyl)piperidine

• ChemBase编号: 333160
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1CC(C(=O)c2cc(c(cc2)OC)F)CCC1
• Canonical SMILES: CCc1nn(c(c1)C(=O)N1CCCC(C1)C(=O)c1ccc(c(c1)F)OC)C
• InChI: InChI=1S/C20H24FN3O3/c1-4-15-11-17(23(2)22-15)20(26)24-9-5-6-14(12-24)19(25)13-7-8-18(27-3)16(21)10-13/h7-8,10-11,14H,4-6,9,12H2,1-3H3
• InChIKey: OKDHSCFRXFSCER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-3-(3-fluoro-4-methoxybenzoyl)piperidine
• IUPAC传统名: 1-(5-ethyl-2-methylpyrazole-3-carbonyl)-3-(3-fluoro-4-methoxybenzoyl)piperidine
• 别名: {1-[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}(3-fluoro-4-methoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.349363
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.419199
• LogD (pH = 7.4): 2.419292
• Log P: 2.4192932
• 摩尔折射率: 111.6537 cm^3
• 极化性: 37.544827 Å^3
• 极化表面积: 64.43 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: 0
• Log P: 2.59
• LOG S: -4.44
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3