1-[(2-fluorophenyl)methyl]-N-(2-methoxy-2-methylpropyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 324844
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: N1(C(=O)CCC(C(=O)NCC(OC)(C)C)C1)Cc1c(F)cccc1
• Canonical SMILES: COC(CNC(=O)C1CCC(=O)N(C1)Cc1ccccc1F)(C)C
• InChI: InChI=1S/C18H25FN2O3/c1-18(2,24-3)12-20-17(23)14-8-9-16(22)21(11-14)10-13-6-4-5-7-15(13)19/h4-7,14H,8-12H2,1-3H3,(H,20,23)
• InChIKey: WOUDJIGSPWBRJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-(2-methoxy-2-methylpropyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-(2-methoxy-2-methylpropyl)-6-oxopiperidine-3-carboxamide
• 别名: 1-(2-fluorobenzyl)-N-(2-methoxy-2-methylpropyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.950734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4013718
• LogD (pH = 7.4): 1.4013721
• Log P: 1.4013721
• 摩尔折射率: 89.4899 cm^3
• 极化性: 34.50276 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.88
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5