N-ethyl-1-[2-(3-fluorophenyl)ethyl]-N-(2-hydroxyethyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 759360
• 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)N(CCO)CC)C1)CCc1cc(F)ccc1
• Canonical SMILES: OCCN(C(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F)CC
• InChI: InChI=1S/C18H25FN2O3/c1-2-20(10-11-22)18(24)15-6-7-17(23)21(13-15)9-8-14-4-3-5-16(19)12-14/h3-5,12,15,22H,2,6-11,13H2,1H3
• InChIKey: KCWZCHVYDGBJRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9302388
• LogD (pH = 7.4): 0.93023914
• Log P: 0.93023914
• 摩尔折射率: 90.082 cm^3
• 极化性: 34.434868 Å^3
• 极化表面积: 60.85 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: 1.74
• LOG S: -2.22
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6