6-oxo-N-[3-(1H-pyrazol-1-yl)propyl]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 467330
• 分子式: C20H23F3N4O2
• 平均质量: 408.4174296
• 单一同位素质量: 408.17731066
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCn1nccc1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)NCCCn1cccn1
• InChI: InChI=1S/C20H23F3N4O2/c21-20(22,23)17-5-1-4-15(12-17)13-26-14-16(6-7-18(26)28)19(29)24-8-2-10-27-11-3-9-25-27/h1,3-5,9,11-12,16H,2,6-8,10,13-14H2,(H,24,29)
• InChIKey: YFANOFPPRWNWCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-[3-(1H-pyrazol-1-yl)propyl]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-N-[3-(pyrazol-1-yl)propyl]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 6-oxo-N-[3-(1H-pyrazol-1-yl)propyl]-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.056107
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7757468
• LogD (pH = 7.4): 1.7758813
• Log P: 1.7758831
• 摩尔折射率: 113.0045 cm^3
• 极化性: 37.952095 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -4.86
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7