4-[(1E)-3-[3-(3-chlorobenzoyl)piperidin-1-yl]prop-1-en-1-yl]-2-methoxyphenol

• ChemBase ID: 735250
• Molecular Formular: C22H24ClNO3
• Molecular Mass: 385.88386
• Monoisotopic Mass: 385.14447131
• SMILES: C(=O)(C1CN(C/C=C/c2cc(c(cc2)O)OC)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: COc1cc(/C=C/CN2CCCC(C2)C(=O)c2cccc(c2)Cl)ccc1O
• InChI: InChI=1S/C22H24ClNO3/c1-27-21-13-16(9-10-20(21)25)5-3-11-24-12-4-7-18(15-24)22(26)17-6-2-8-19(23)14-17/h2-3,5-6,8-10,13-14,18,25H,4,7,11-12,15H2,1H3/b5-3+
• InChIKey: RCKDPRJDQQCJBP-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1E)-3-[3-(3-chlorobenzoyl)piperidin-1-yl]prop-1-en-1-yl]-2-methoxyphenol
• IUPAC Traditional name: 4-[(1E)-3-[3-(3-chlorobenzoyl)piperidin-1-yl]prop-1-en-1-yl]-2-methoxyphenol
• Synonyms: (3-chlorophenyl){1-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propen-1-yl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 4.74
• LOG S: -4.77
• Polar Surface Area: 49.77 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 9.994616
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.46286
• LogD (pH = 7.4): 4.1689315
• Log P: 4.6506233
• Molar Refractivity: 110.2132 cm^3
• Polarizability: 42.162548 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6