4-(4-fluorophenyl)-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-4-ol

• ChemBase编号: 539778
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: c1(C(=O)N2CCC(CC2)(c2ccc(cc2)F)O)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCC(CC1)(O)c1ccc(cc1)F
• InChI: InChI=1S/C19H24FN3O2/c1-3-10-23-14(2)17(13-21-23)18(24)22-11-8-19(25,9-12-22)15-4-6-16(20)7-5-15/h4-7,13,25H,3,8-12H2,1-2H3
• InChIKey: PFQOGAGLONCQQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-4-ol
• IUPAC传统名: 4-(4-fluorophenyl)-1-(5-methyl-1-propylpyrazole-4-carbonyl)piperidin-4-ol
• 别名: 4-(4-fluorophenyl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.96663
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8869494
• LogD (pH = 7.4): 1.8869927
• Log P: 1.8869933
• 摩尔折射率: 106.6984 cm^3
• 极化性: 35.558357 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.15
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4