2-chloro-4-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}phenol

• ChemBase ID: 477888
• Molecular Formular: C20H22ClNO3
• Molecular Mass: 359.84658
• Monoisotopic Mass: 359.12882125
• SMILES: C(=O)(C1CN(Cc2cc(c(cc2)O)Cl)CCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C20H22ClNO3/c1-25-17-6-2-4-15(11-17)20(24)16-5-3-9-22(13-16)12-14-7-8-19(23)18(21)10-14/h2,4,6-8,10-11,16,23H,3,5,9,12-13H2,1H3
• InChIKey: ZMECFTYRNOGTHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}phenol
• IUPAC Traditional name: 2-chloro-4-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}phenol
• Synonyms: [1-(3-chloro-4-hydroxybenzyl)-3-piperidinyl](3-methoxyphenyl)methanone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.54
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 4.37

JChem

• Molar Refractivity: 99.8946 cm^3
• Polarizability: 38.664555 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 8.012939
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3198807
• LogD (pH = 7.4): 3.7067666
• Log P: 3.6378372