4-(4-fluorophenoxy)-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase编号: 825812
• 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)Oc2ccc(F)cc2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCC(CC1)Oc1ccc(cc1)F
• InChI: InChI=1S/C19H24FN3O2/c1-3-10-23-14(2)18(13-21-23)19(24)22-11-8-17(9-12-22)25-16-6-4-15(20)5-7-16/h4-7,13,17H,3,8-12H2,1-2H3
• InChIKey: VVMXPAVVWLTTEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5728593
• LogD (pH = 7.4): 2.5729027
• Log P: 2.5729032
• 摩尔折射率: 106.4561 cm^3
• 极化性: 35.61927 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.97
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5