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

• ChemBase ID: 742193
• Molecular Formular: C25H29N3O3
• Molecular Mass: 419.51606
• Monoisotopic Mass: 419.2208918
• SMILES: c1(oc(cc1)CC)CN1CCC(Oc2ccc(C(=O)NCc3ccncc3)cc2)CC1
• Canonical SMILES: CCc1ccc(o1)CN1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C25H29N3O3/c1-2-21-7-8-24(30-21)18-28-15-11-23(12-16-28)31-22-5-3-20(4-6-22)25(29)27-17-19-9-13-26-14-10-19/h3-10,13-14,23H,2,11-12,15-18H2,1H3,(H,27,29)
• InChIKey: PQVZZTPHSPXKBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.996096
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37172034
• LogD (pH = 7.4): 2.2417316
• Log P: 2.9303012
• Molar Refractivity: 121.0803 cm^3
• Polarizability: 46.277092 Å^3
• Polar Surface Area: 67.6 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: 3.58
• LOG S: -5.22
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 7