1-[(2-fluorophenyl)methyl]-6-oxo-N-[3-(1H-pyrazol-1-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 321871
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCn1nccc1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NCCCn1cccn1
• InChI: InChI=1S/C19H23FN4O2/c20-17-6-2-1-5-15(17)13-23-14-16(7-8-18(23)25)19(26)21-9-3-11-24-12-4-10-22-24/h1-2,4-6,10,12,16H,3,7-9,11,13-14H2,(H,21,26)
• InChIKey: TUVDNUYLNVUJLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-6-oxo-N-[3-(1H-pyrazol-1-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-6-oxo-N-[3-(pyrazol-1-yl)propyl]piperidine-3-carboxamide
• 别名: 1-(2-fluorobenzyl)-6-oxo-N-[3-(1H-pyrazol-1-yl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.863713
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0406003
• LogD (pH = 7.4): 1.0407349
• Log P: 1.0407366
• 摩尔折射率: 107.2472 cm^3
• 极化性: 36.528942 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.62
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7