1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-2-(4-fluorophenyl)piperidine

• ChemBase编号: 835953
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1CCCCC1c1ccc(cc1)F
• InChI: InChI=1S/C18H22FN3O/c1-3-22-13(2)12-16(20-22)18(23)21-11-5-4-6-17(21)14-7-9-15(19)10-8-14/h7-10,12,17H,3-6,11H2,1-2H3
• InChIKey: HXUBCHZOSHEHBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4186225
• LogD (pH = 7.4): 3.418626
• Log P: 3.418626
• 摩尔折射率: 100.0007 cm^3
• 极化性: 33.081226 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.04
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3