1-(3-fluoropyridine-4-carbonyl)-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 383349
• 分子式: C18H17FN2O4
• 平均质量: 344.3369832
• 单一同位素质量: 344.11723525
• SMILES: C(=O)(c1c(F)cncc1)N1CCC(C(=O)O)(CC1)Oc1ccccc1
• Canonical SMILES: Fc1cnccc1C(=O)N1CCC(CC1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C18H17FN2O4/c19-15-12-20-9-6-14(15)16(22)21-10-7-18(8-11-21,17(23)24)25-13-4-2-1-3-5-13/h1-6,9,12H,7-8,10-11H2,(H,23,24)
• InChIKey: YWNGRYCXRNKZSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluoropyridine-4-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-fluoropyridine-4-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-(3-fluoroisonicotinoyl)-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3421767
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5977804
• LogD (pH = 7.4): -1.8644868
• Log P: 1.4496572
• 摩尔折射率: 87.0979 cm^3
• 极化性: 33.132298 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.1
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4