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

• ChemBase编号: 417086
• 分子式: C17H23FN2O3
• 平均质量: 322.3745232
• 单一同位素质量: 322.16927083
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCOCC)Cc1cc(F)ccc1
• Canonical SMILES: CCOCCNC(=O)C1CCC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C17H23FN2O3/c1-2-23-9-8-19-17(22)14-6-7-16(21)20(12-14)11-13-4-3-5-15(18)10-13/h3-5,10,14H,2,6-9,11-12H2,1H3,(H,19,22)
• InChIKey: IMNGCYSHIVYTRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.909941
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0610282
• LogD (pH = 7.4): 1.0610284
• Log P: 1.0610284
• 摩尔折射率: 85.1815 cm^3
• 极化性: 32.6711 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.86
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5