3-(2-fluorophenoxymethyl)-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase编号: 657217
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: c1(C(=O)N2CC(COc3c(F)cccc3)CCC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCCC(C1)COc1ccccc1F)C
• InChI: InChI=1S/C20H26FN3O2/c1-3-10-24-13-17(15(2)22-24)20(25)23-11-6-7-16(12-23)14-26-19-9-5-4-8-18(19)21/h4-5,8-9,13,16H,3,6-7,10-12,14H2,1-2H3
• InChIKey: PLYJBENZPIIROR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenoxymethyl)-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidine
• IUPAC传统名: 3-(2-fluorophenoxymethyl)-1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidine
• 别名: 3-[(2-fluorophenoxy)methyl]-1-[(3-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): 3.0067356
• LogD (pH = 7.4): 3.0068676
• Log P: 3.0068696
• 摩尔折射率: 110.6171 cm^3
• 极化性: 37.4528 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: 2.86
• LOG S: -4.26
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6