2-(2-hydroxyphenoxy)-1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)ethan-1-one

• ChemBase ID: 424644
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: N1(C(=O)COc2c(O)cccc2)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(cc1)C(C)C)COc1ccccc1O
• InChI: InChI=1S/C22H28N2O3/c1-16(2)17-9-11-18(12-10-17)23-19-6-5-13-24(14-19)22(26)15-27-21-8-4-3-7-20(21)25/h3-4,7-12,16,19,23,25H,5-6,13-15H2,1-2H3
• InChIKey: VLARFMWKDJHHIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyphenoxy)-1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(2-hydroxyphenoxy)-1-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}ethanone
• Synonyms: 2-(2-{3-[(4-isopropylphenyl)amino]-1-piperidinyl}-2-oxoethoxy)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.925743
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5214934
• LogD (pH = 7.4): 3.6128726
• Log P: 3.6154747
• Molar Refractivity: 107.8871 cm^3
• Polarizability: 41.161007 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.15
• LOG S: -4.58
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6