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

• ChemBase编号: 318295
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: c1(C(=O)N2CC(COc3ccc(F)cc3)CCC2)c(n[nH]c1)C
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)c1c[nH]nc1C
• InChI: InChI=1S/C17H20FN3O2/c1-12-16(9-19-20-12)17(22)21-8-2-3-13(10-21)11-23-15-6-4-14(18)5-7-15/h4-7,9,13H,2-3,8,10-11H2,1H3,(H,19,20)
• InChIKey: VYDNPHGQPTZQDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenoxymethyl)-1-(3-methyl-1H-pyrazole-4-carbonyl)piperidine
• IUPAC传统名: 3-(4-fluorophenoxymethyl)-1-(3-methyl-1H-pyrazole-4-carbonyl)piperidine
• 别名: 3-[(4-fluorophenoxy)methyl]-1-[(3-methyl-1H-pyrazol-4-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 11.732579
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0036614
• LogD (pH = 7.4): 2.0038404
• Log P: 2.003863
• 摩尔折射率: 86.1285 cm^3
• 极化性: 32.03033 Å^3
• 极化表面积: 58.22 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: 2.44
• LOG S: -4.45
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4