3-[2-(2-fluorophenoxy)pyridin-3-yl]-1-[2-(4-hydroxypiperidin-1-yl)ethyl]urea

• ChemBase ID: 712485
• Molecular Formular: C19H23FN4O3
• Molecular Mass: 374.4093232
• Monoisotopic Mass: 374.17541884
• SMILES: c1(Oc2c(F)cccc2)c(NC(=O)NCCN2CCC(CC2)O)cccn1
• Canonical SMILES: OC1CCN(CC1)CCNC(=O)Nc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C19H23FN4O3/c20-15-4-1-2-6-17(15)27-18-16(5-3-9-21-18)23-19(26)22-10-13-24-11-7-14(25)8-12-24/h1-6,9,14,25H,7-8,10-13H2,(H2,22,23,26)
• InChIKey: MFTNJTVQBSKDAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2-fluorophenoxy)pyridin-3-yl]-1-[2-(4-hydroxypiperidin-1-yl)ethyl]urea
• IUPAC Traditional name: 3-[2-(2-fluorophenoxy)pyridin-3-yl]-1-[2-(4-hydroxypiperidin-1-yl)ethyl]urea
• Synonyms: N-[2-(2-fluorophenoxy)pyridin-3-yl]-N'-[2-(4-hydroxypiperidin-1-yl)ethyl]urea

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.37
• LOG S: -3.1
• Polar Surface Area: 86.72 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 3
• LogD (pH = 5.5): -0.7764972
• LogD (pH = 7.4): 0.9435181
• Log P: 1.4575651
• Molar Refractivity: 100.8516 cm^3
• Polarizability: 37.948513 Å^3
• Polar Surface Area: 86.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.071934
• H Acceptors: 4