3-[(4-fluorophenyl)methyl]-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase编号: 544707
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: c1(C(=O)N2CC(Cc3ccc(F)cc3)CCC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCCC(C1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C20H26FN3O/c1-3-10-24-14-19(15(2)22-24)20(25)23-11-4-5-17(13-23)12-16-6-8-18(21)9-7-16/h6-9,14,17H,3-5,10-13H2,1-2H3
• InChIKey: GDVPKOXMMGFJIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)methyl]-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidine
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidine
• 别名: 3-(4-fluorobenzyl)-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6460783
• LogD (pH = 7.4): 3.6462107
• Log P: 3.6462123
• 摩尔折射率: 109.2233 cm^3
• 极化性: 36.752964 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.57
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5