1-(3-fluoropyridin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid

• ChemBase ID: 473136
• Molecular Formular: C15H21FN2O3
• Molecular Mass: 296.3372432
• Monoisotopic Mass: 296.15362076
• SMILES: C1(CN(c2c(F)cncc2)CCC1)(C(=O)O)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)c1ccncc1F)C(=O)O
• InChI: InChI=1S/C15H21FN2O3/c1-21-9-3-6-15(14(19)20)5-2-8-18(11-15)13-4-7-17-10-12(13)16/h4,7,10H,2-3,5-6,8-9,11H2,1H3,(H,19,20)
• InChIKey: URQYZXSKJGRNLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluoropyridin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3-fluoropyridin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• Synonyms: 1-(3-fluoro-4-pyridinyl)-3-(3-methoxypropyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.107339
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.66488045
• LogD (pH = 7.4): -0.33636412
• Log P: 0.7186507
• Molar Refractivity: 77.1569 cm^3
• Polarizability: 29.200443 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.55
• LOG S: -2.29
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6