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

• ChemBase ID: 316507
• Molecular Formular: C22H27NO4
• Molecular Mass: 369.45408
• Monoisotopic Mass: 369.19400835
• SMILES: C(=O)(C1CN(Cc2cc(OCCO)ccc2)CCC1)c1cc(OC)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCC(C1)C(=O)c1cccc(c1)OC
• InChI: InChI=1S/C22H27NO4/c1-26-20-8-3-6-18(14-20)22(25)19-7-4-10-23(16-19)15-17-5-2-9-21(13-17)27-12-11-24/h2-3,5-6,8-9,13-14,19,24H,4,7,10-12,15-16H2,1H3
• InChIKey: FEVAZKSGKLFHFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.078279
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.46487877
• LogD (pH = 7.4): 2.2239823
• Log P: 2.892455
• Molar Refractivity: 105.8644 cm^3
• Polarizability: 41.15491 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.4
• LOG S: -2.89
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7