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

• ChemBase ID: 314177
• Molecular Formular: C22H27NO4
• Molecular Mass: 369.45408
• Monoisotopic Mass: 369.19400835
• SMILES: C(=O)(c1c(OC)cccc1)C1CN(Cc2cc(OCCO)ccc2)CCC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCC(C1)C(=O)c1ccccc1OC
• InChI: InChI=1S/C22H27NO4/c1-26-21-10-3-2-9-20(21)22(25)18-7-5-11-23(16-18)15-17-6-4-8-19(14-17)27-13-12-24/h2-4,6,8-10,14,18,24H,5,7,11-13,15-16H2,1H3
• InChIKey: HGKYYHZWIYMKNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0532255
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.63425916
• LogD (pH = 7.4): 2.3605103
• Log P: 2.892455
• Molar Refractivity: 105.8644 cm^3
• Polarizability: 41.156864 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: -3.0
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7