(5-{[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]methyl}furan-2-yl)methanol

• ChemBase ID: 581719
• Molecular Formular: C23H25NO4
• Molecular Mass: 379.4489
• Monoisotopic Mass: 379.17835829
• SMILES: C(=O)(C1CN(Cc2oc(cc2)CO)CCC1)c1cc2c(cc(cc2)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)Cc1ccc(o1)CO
• InChI: InChI=1S/C23H25NO4/c1-27-20-7-6-16-11-18(5-4-17(16)12-20)23(26)19-3-2-10-24(13-19)14-21-8-9-22(15-25)28-21/h4-9,11-12,19,25H,2-3,10,13-15H2,1H3
• InChIKey: QMKWLEBITKHVCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]methyl}furan-2-yl)methanol
• IUPAC Traditional name: (5-{[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]methyl}furan-2-yl)methanol
• Synonyms: (1-{[5-(hydroxymethyl)-2-furyl]methyl}-3-piperidinyl)(6-methoxy-2-naphthyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.725134
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.72741246
• LogD (pH = 7.4): 2.4424233
• Log P: 2.942603
• Molar Refractivity: 108.6434 cm^3
• Polarizability: 43.007072 Å^3
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.59
• LOG S: -3.71
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 5