N-[(4-fluorophenyl)methyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 656988
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)NCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C18H23FN4O/c19-16-7-5-15(6-8-16)14-20-18(24)23-12-2-1-4-17(23)9-13-22-11-3-10-21-22/h3,5-8,10-11,17H,1-2,4,9,12-14H2,(H,20,24)
• InChIKey: ASDSZJHWYZXPIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(4-fluorobenzyl)-2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.381005
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.373907
• LogD (pH = 7.4): 2.3740416
• Log P: 2.3740432
• 摩尔折射率: 102.3317 cm^3
• 极化性: 34.587555 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.75
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5