3-[(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)oxy]-N-(pyridin-2-ylmethyl)benzamide

• ChemBase ID: 463585
• Molecular Formular: C24H27N3O4
• Molecular Mass: 421.48888
• Monoisotopic Mass: 421.20015636
• SMILES: C(=O)(NCc1ncccc1)c1cc(OC2CCN(Cc3oc(cc3)CO)CC2)ccc1
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)Oc1cccc(c1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C24H27N3O4/c28-17-23-8-7-22(31-23)16-27-12-9-20(10-13-27)30-21-6-3-4-18(14-21)24(29)26-15-19-5-1-2-11-25-19/h1-8,11,14,20,28H,9-10,12-13,15-17H2,(H,26,29)
• InChIKey: UTHRKNIMOPHYPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)oxy]-N-(pyridin-2-ylmethyl)benzamide
• IUPAC Traditional name: 3-[(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)oxy]-N-(pyridin-2-ylmethyl)benzamide
• Synonyms: 3-[(1-{[5-(hydroxymethyl)-2-furyl]methyl}-4-piperidinyl)oxy]-N-(2-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.648488
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.78156245
• LogD (pH = 7.4): 0.94860876
• Log P: 1.4423407
• Molar Refractivity: 117.5778 cm^3
• Polarizability: 45.135807 Å^3
• Polar Surface Area: 87.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.52
• LOG S: -4.55
• Polar Surface Area: 87.83 Å^2
• Rotatable Bonds: 8