2-{[3-(4-fluorophenoxy)piperidin-1-yl]methyl}pyridine-3-carboxylic acid

• ChemBase编号: 549834
• 分子式: C18H19FN2O3
• 平均质量: 330.3534632
• 单一同位素质量: 330.1379707
• SMILES: c1(c(CN2CC(Oc3ccc(F)cc3)CCC2)nccc1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)OC1CCCN(C1)Cc1ncccc1C(=O)O
• InChI: InChI=1S/C18H19FN2O3/c19-13-5-7-14(8-6-13)24-15-3-2-10-21(11-15)12-17-16(18(22)23)4-1-9-20-17/h1,4-9,15H,2-3,10-12H2,(H,22,23)
• InChIKey: HZOKNDSKQNWBMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(4-fluorophenoxy)piperidin-1-yl]methyl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[3-(4-fluorophenoxy)piperidin-1-yl]methyl}pyridine-3-carboxylic acid
• 别名: 2-{[3-(4-fluorophenoxy)piperidin-1-yl]methyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.1690176
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.011828636
• LogD (pH = 7.4): -0.21921791
• Log P: -0.012855258
• 摩尔折射率: 87.1576 cm^3
• 极化性: 33.56009 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: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.35
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5