2-(3-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase ID: 492401
• Molecular Formular: C22H26ClNO3
• Molecular Mass: 387.89974
• Monoisotopic Mass: 387.16012138
• SMILES: C(=O)(c1c(cc(cc1)Cl)C)C1CN(Cc2cc(OCCO)ccc2)CCC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCC(C1)C(=O)c1ccc(cc1C)Cl
• InChI: InChI=1S/C22H26ClNO3/c1-16-12-19(23)7-8-21(16)22(26)18-5-3-9-24(15-18)14-17-4-2-6-20(13-17)27-11-10-25/h2,4,6-8,12-13,18,25H,3,5,9-11,14-15H2,1H3
• InChIKey: BBNPKIHIVHVPHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(3-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}phenoxy)ethanol
• Synonyms: (4-chloro-2-methylphenyl){1-[3-(2-hydroxyethoxy)benzyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.087192
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7526712
• LogD (pH = 7.4): 3.5099492
• Log P: 4.1675925
• Molar Refractivity: 109.2472 cm^3
• Polarizability: 42.26872 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.47
• LOG S: -3.96
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7