3-ethyl-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 732307
• 分子式: C16H22FNO3
• 平均质量: 295.3491832
• 单一同位素质量: 295.15837179
• SMILES: C1(C(=O)O)(CN(Cc2c(ccc(c2)OC)F)CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)Cc1cc(OC)ccc1F)C(=O)O
• InChI: InChI=1S/C16H22FNO3/c1-3-16(15(19)20)7-4-8-18(11-16)10-12-9-13(21-2)5-6-14(12)17/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,19,20)
• InChIKey: UPLNXIROSOOFEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidine-3-carboxylic acid
• 别名: 3-ethyl-1-(2-fluoro-5-methoxybenzyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2114422
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3996706
• LogD (pH = 7.4): 0.38138467
• Log P: 0.4003643
• 摩尔折射率: 78.6102 cm^3
• 极化性: 30.411362 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -5.94
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5