[1-(5-chloro-3-fluoropyridin-2-yl)-3-(2-methoxyethyl)piperidin-3-yl]methanol

• ChemBase ID: 402173
• Molecular Formular: C14H20ClFN2O2
• Molecular Mass: 302.7722032
• Monoisotopic Mass: 302.11973379
• SMILES: c1(N2CC(CO)(CCC2)CCOC)ncc(cc1F)Cl
• Canonical SMILES: COCCC1(CO)CCCN(C1)c1ncc(cc1F)Cl
• InChI: InChI=1S/C14H20ClFN2O2/c1-20-6-4-14(10-19)3-2-5-18(9-14)13-12(16)7-11(15)8-17-13/h7-8,19H,2-6,9-10H2,1H3
• InChIKey: CKFVTHWWDAQBFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(5-chloro-3-fluoropyridin-2-yl)-3-(2-methoxyethyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(5-chloro-3-fluoropyridin-2-yl)-3-(2-methoxyethyl)piperidin-3-yl]methanol
• Synonyms: [1-(5-chloro-3-fluoro-2-pyridinyl)-3-(2-methoxyethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.066552
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1682494
• LogD (pH = 7.4): 2.1684046
• Log P: 2.1684065
• Molar Refractivity: 77.7317 cm^3
• Polarizability: 29.358614 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.61
• LOG S: -2.78
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 5