1-(3-{2-[(4-fluoropiperidin-1-yl)methyl]-4-methoxyphenoxy}-2-hydroxypropyl)piperidin-4-ol

• ChemBase ID: 831308
• Molecular Formular: C21H33FN2O4
• Molecular Mass: 396.4961232
• Monoisotopic Mass: 396.24243577
• SMILES: c1(CN2CCC(CC2)F)c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)F)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C21H33FN2O4/c1-27-20-2-3-21(16(12-20)13-23-8-4-17(22)5-9-23)28-15-19(26)14-24-10-6-18(25)7-11-24/h2-3,12,17-19,25-26H,4-11,13-15H2,1H3
• InChIKey: LZSMWMLMCVABNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{2-[(4-fluoropiperidin-1-yl)methyl]-4-methoxyphenoxy}-2-hydroxypropyl)piperidin-4-ol
• IUPAC Traditional name: 1-(3-{2-[(4-fluoropiperidin-1-yl)methyl]-4-methoxyphenoxy}-2-hydroxypropyl)piperidin-4-ol
• Synonyms: 1-(3-{2-[(4-fluoropiperidin-1-yl)methyl]-4-methoxyphenoxy}-2-hydroxypropyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.04588
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.331552
• LogD (pH = 7.4): -0.863561
• Log P: 0.5148206
• Molar Refractivity: 107.2652 cm^3
• Polarizability: 41.84439 Å^3
• Polar Surface Area: 65.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.03
• LOG S: -1.96
• Polar Surface Area: 65.4 Å^2
• Rotatable Bonds: 8