1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-2-(2-hydroxyphenyl)ethan-1-one

• ChemBase ID: 579986
• Molecular Formular: C19H20F2N2O2
• Molecular Mass: 346.3711064
• Monoisotopic Mass: 346.14928433
• SMILES: N1(C(=O)Cc2c(O)cccc2)CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)F)F)Cc1ccccc1O
• InChI: InChI=1S/C19H20F2N2O2/c20-16-8-7-14(11-17(16)21)22-15-5-3-9-23(12-15)19(25)10-13-4-1-2-6-18(13)24/h1-2,4,6-8,11,15,22,24H,3,5,9-10,12H2
• InChIKey: BNKAWIQLJNDMAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-2-(2-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-2-(2-hydroxyphenyl)ethanone
• Synonyms: 2-(2-{3-[(3,4-difluorophenyl)amino]-1-piperidinyl}-2-oxoethyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.286108
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.960181
• LogD (pH = 7.4): 2.9675646
• Log P: 2.9733057
• Molar Refractivity: 92.8889 cm^3
• Polarizability: 34.402515 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.23
• LOG S: -3.9
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4