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

• ChemBase编号: 734470
• 分子式: C16H21FN2O3
• 平均质量: 308.3479432
• 单一同位素质量: 308.15362076
• SMILES: N1(C(=O)CCC(C(=O)NCCO)C1)CCc1cc(F)ccc1
• Canonical SMILES: OCCNC(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C16H21FN2O3/c17-14-3-1-2-12(10-14)6-8-19-11-13(4-5-15(19)21)16(22)18-7-9-20/h1-3,10,13,20H,4-9,11H2,(H,18,22)
• InChIKey: QQMPRFRQGLBKNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.740818
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.349755
• LogD (pH = 7.4): 0.34975508
• Log P: 0.3497551
• 摩尔折射率: 80.4367 cm^3
• 极化性: 30.77343 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 0.7
• LOG S: -2.11
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6