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

• ChemBase编号: 414713
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: c1(C(=O)N2CC(CCc3cc(F)ccc3)CCC2)n(ncc1)C
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)C(=O)c1ccnn1C
• InChI: InChI=1S/C18H22FN3O/c1-21-17(9-10-20-21)18(23)22-11-3-5-15(13-22)8-7-14-4-2-6-16(19)12-14/h2,4,6,9-10,12,15H,3,5,7-8,11,13H2,1H3
• InChIKey: ZLESVRSATJVHQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0000668
• LogD (pH = 7.4): 3.0000815
• Log P: 3.0000815
• 摩尔折射率: 99.8377 cm^3
• 极化性: 33.08506 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 3.04
• LOG S: -5.09
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4