3-(2-fluorophenoxymethyl)-1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidine

• ChemBase编号: 670642
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CC(COc2c(F)cccc2)CCC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCCC(C1)COc1ccccc1F)C
• InChI: InChI=1S/C20H26FN3O2/c1-3-7-16-12-18(23(2)22-16)20(25)24-11-6-8-15(13-24)14-26-19-10-5-4-9-17(19)21/h4-5,9-10,12,15H,3,6-8,11,13-14H2,1-2H3
• InChIKey: YEZUSMCNADRQMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenoxymethyl)-1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidine
• IUPAC传统名: 3-(2-fluorophenoxymethyl)-1-(2-methyl-5-propylpyrazole-3-carbonyl)piperidine
• 别名: 3-[(2-fluorophenoxy)methyl]-1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1925554
• LogD (pH = 7.4): 3.1926436
• Log P: 3.1926448
• 摩尔折射率: 110.4499 cm^3
• 极化性: 37.454014 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.73
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6