1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-4-(3-fluorophenoxy)piperidine

• ChemBase编号: 504649
• 分子式: C17H22FN3O
• 平均质量: 303.3744832
• 单一同位素质量: 303.17469056
• SMILES: c1([nH]nc(c1)CC)CN1CCC(Oc2cc(F)ccc2)CC1
• Canonical SMILES: CCc1n[nH]c(c1)CN1CCC(CC1)Oc1cccc(c1)F
• InChI: InChI=1S/C17H22FN3O/c1-2-14-11-15(20-19-14)12-21-8-6-16(7-9-21)22-17-5-3-4-13(18)10-17/h3-5,10-11,16H,2,6-9,12H2,1H3,(H,19,20)
• InChIKey: LUKLEZQPWGXKMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-4-(3-fluorophenoxy)piperidine
• IUPAC传统名: 1-[(5-ethyl-2H-pyrazol-3-yl)methyl]-4-(3-fluorophenoxy)piperidine
• 别名: 1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-4-(3-fluorophenoxy)piperidine

理论计算性质

JChem

• Acid pKa: 14.546764
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0171266
• LogD (pH = 7.4): 2.5340002
• Log P: 2.765647
• 摩尔折射率: 85.5846 cm^3
• 极化性: 32.50947 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.08
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5