1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxylic acid

• ChemBase编号: 386643
• 分子式: C13H14FNO3
• 平均质量: 251.2535632
• 单一同位素质量: 251.09577153
• SMILES: N1(C(=O)CCC(C1)C(=O)O)Cc1cc(F)ccc1
• Canonical SMILES: OC(=O)C1CCC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C13H14FNO3/c14-11-3-1-2-9(6-11)7-15-8-10(13(17)18)4-5-12(15)16/h1-3,6,10H,4-5,7-8H2,(H,17,18)
• InChIKey: UCOSZZUUWOGZFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxylic acid
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxylic acid
• 别名: 1-(3-fluorobenzyl)-6-oxo-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1100183
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.06972396
• LogD (pH = 7.4): -1.758153
• Log P: 1.3344624
• 摩尔折射率: 62.6705 cm^3
• 极化性: 23.960672 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -1.96
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3