1-(3-fluoropyridin-2-yl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 787065
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: C1(CN(c2ncccc2F)CCC1)(C(=O)O)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1(CCCN(C1)c1ncccc1F)C(=O)O
• InChI: InChI=1S/C19H21FN2O3/c1-25-15-6-2-5-14(11-15)12-19(18(23)24)8-4-10-22(13-19)17-16(20)7-3-9-21-17/h2-3,5-7,9,11H,4,8,10,12-13H2,1H3,(H,23,24)
• InChIKey: GQJWPSKOYKQAPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluoropyridin-2-yl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: 1-(3-fluoropyridin-2-yl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
• 别名: 1-(3-fluoropyridin-2-yl)-3-(3-methoxybenzyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7936666
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3741064
• LogD (pH = 7.4): 0.7060855
• Log P: 3.212931
• 摩尔折射率: 92.7477 cm^3
• 极化性: 35.048 Å^3
• 极化表面积: 62.66 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: 3.27
• LOG S: -4.11
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5