N-(2-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}ethyl)-2-methylfuran-3-carboxamide

• ChemBase ID: 672211
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: c1(C(=O)NCCC2CN(Cc3cc(O)ccc3)CCC2)c(occ1)C
• Canonical SMILES: Oc1cccc(c1)CN1CCCC(C1)CCNC(=O)c1ccoc1C
• InChI: InChI=1S/C20H26N2O3/c1-15-19(8-11-25-15)20(24)21-9-7-16-5-3-10-22(13-16)14-17-4-2-6-18(23)12-17/h2,4,6,8,11-12,16,23H,3,5,7,9-10,13-14H2,1H3,(H,21,24)
• InChIKey: BCNMROUPRJMGNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}ethyl)-2-methylfuran-3-carboxamide
• IUPAC Traditional name: N-(2-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}ethyl)-2-methylfuran-3-carboxamide
• Synonyms: N-{2-[1-(3-hydroxybenzyl)piperidin-3-yl]ethyl}-2-methyl-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.527439
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.2974898
• LogD (pH = 7.4): 1.3969434
• Log P: 2.4022443
• Molar Refractivity: 99.1598 cm^3
• Polarizability: 37.520584 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.61
• LOG S: -3.35
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 6