2-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}-3-methoxyphenol

• ChemBase ID: 635890
• Molecular Formular: C20H22ClNO3
• Molecular Mass: 359.84658
• Monoisotopic Mass: 359.12882125
• SMILES: c1(CN2CC(C(=O)c3cc(Cl)ccc3)CCC2)c(O)cccc1OC
• Canonical SMILES: COc1cccc(c1CN1CCCC(C1)C(=O)c1cccc(c1)Cl)O
• InChI: InChI=1S/C20H22ClNO3/c1-25-19-9-3-8-18(23)17(19)13-22-10-4-6-15(12-22)20(24)14-5-2-7-16(21)11-14/h2-3,5,7-9,11,15,23H,4,6,10,12-13H2,1H3
• InChIKey: CMCBTJXJEYNZRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}-3-methoxyphenol
• IUPAC Traditional name: 2-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}-3-methoxyphenol
• Synonyms: (3-chlorophenyl)[1-(2-hydroxy-6-methoxybenzyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.992975
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3329782
• LogD (pH = 7.4): 3.0604634
• Log P: 3.4376485
• Molar Refractivity: 99.8946 cm^3
• Polarizability: 38.646122 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.3
• LOG S: -3.62
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4