3-(3-fluoro-4-methoxybenzoyl)-1-(1H-pyrazol-3-ylmethyl)piperidine

• ChemBase编号: 336697
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: C(=O)(C1CN(Cc2n[nH]cc2)CCC1)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)Cc1n[nH]cc1
• InChI: InChI=1S/C17H20FN3O2/c1-23-16-5-4-12(9-15(16)18)17(22)13-3-2-8-21(10-13)11-14-6-7-19-20-14/h4-7,9,13H,2-3,8,10-11H2,1H3,(H,19,20)
• InChIKey: QAOAIBQZOPDEIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluoro-4-methoxybenzoyl)-1-(1H-pyrazol-3-ylmethyl)piperidine
• IUPAC传统名: 3-(3-fluoro-4-methoxybenzoyl)-1-(1H-pyrazol-3-ylmethyl)piperidine
• 别名: (3-fluoro-4-methoxyphenyl)[1-(1H-pyrazol-3-ylmethyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 14.1886
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0922465
• LogD (pH = 7.4): 2.1977618
• Log P: 2.2685864
• 摩尔折射率: 86.4905 cm^3
• 极化性: 32.66537 Å^3
• 极化表面积: 58.22 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: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.41
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4