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

• ChemBase编号: 452635
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: c1(C(=O)N2CC(COc3cc(F)ccc3)CCC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCCC(C1)COc1cccc(c1)F
• InChI: InChI=1S/C19H24FN3O2/c1-2-5-16-11-18(22-21-16)19(24)23-9-4-6-14(12-23)13-25-17-8-3-7-15(20)10-17/h3,7-8,10-11,14H,2,4-6,9,12-13H2,1H3,(H,21,22)
• InChIKey: ZAPFQZBJODOZEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.768806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0688238
• LogD (pH = 7.4): 3.0671587
• Log P: 3.0689688
• 摩尔折射率: 95.2339 cm^3
• 极化性: 35.69749 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 2.49
• LOG S: -3.85
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6