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

• ChemBase ID: 568095
• Molecular Formular: C20H22ClNO3
• Molecular Mass: 359.84658
• Monoisotopic Mass: 359.12882125
• SMILES: C(=O)(c1c(OC)cccc1)C1CN(Cc2cc(c(cc2)O)Cl)CCC1
• Canonical SMILES: COc1ccccc1C(=O)C1CCCN(C1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C20H22ClNO3/c1-25-19-7-3-2-6-16(19)20(24)15-5-4-10-22(13-15)12-14-8-9-18(23)17(21)11-14/h2-3,6-9,11,15,23H,4-5,10,12-13H2,1H3
• InChIKey: PUZBQLCOBUJYMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9903092
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4563828
• LogD (pH = 7.4): 3.7579572
• Log P: 3.6554286
• Molar Refractivity: 99.8946 cm^3
• Polarizability: 38.666485 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: 4.37
• LOG S: -3.63
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4