2-fluoro-N-[4-(4-{[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino}piperidin-1-yl)phenyl]benzamide

• ChemBase ID: 841248
• Molecular Formular: C28H32FN3O4
• Molecular Mass: 493.5697832
• Monoisotopic Mass: 493.23768474
• SMILES: C(=O)(c1c(F)cccc1)Nc1ccc(N2CCC(NCC(COc3cc(OC)ccc3)O)CC2)cc1
• Canonical SMILES: COc1cccc(c1)OCC(CNC1CCN(CC1)c1ccc(cc1)NC(=O)c1ccccc1F)O
• InChI: InChI=1S/C28H32FN3O4/c1-35-24-5-4-6-25(17-24)36-19-23(33)18-30-20-13-15-32(16-14-20)22-11-9-21(10-12-22)31-28(34)26-7-2-3-8-27(26)29/h2-12,17,20,23,30,33H,13-16,18-19H2,1H3,(H,31,34)
• InChIKey: AMEPSFIGDIGKKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-[4-(4-{[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino}piperidin-1-yl)phenyl]benzamide
• IUPAC Traditional name: 2-fluoro-N-[4-(4-{[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino}piperidin-1-yl)phenyl]benzamide
• Synonyms: 2-fluoro-N-[4-(4-{[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino}-1-piperidinyl)phenyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.115309
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.6263192
• LogD (pH = 7.4): 1.6638653
• Log P: 3.8156781
• Molar Refractivity: 139.3708 cm^3
• Polarizability: 52.674015 Å^3
• Polar Surface Area: 83.06 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.45
• LOG S: -5.5
• Polar Surface Area: 83.06 Å^2
• Rotatable Bonds: 9