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

• ChemBase ID: 608622
• Molecular Formular: C25H29N3O3
• Molecular Mass: 419.51606
• Monoisotopic Mass: 419.2208918
• SMILES: C(=O)(NCc1cnccc1)c1cc(OC2CCN(Cc3oc(cc3)CC)CC2)ccc1
• Canonical SMILES: CCc1ccc(o1)CN1CCC(CC1)Oc1cccc(c1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C25H29N3O3/c1-2-21-8-9-24(30-21)18-28-13-10-22(11-14-28)31-23-7-3-6-20(15-23)25(29)27-17-19-5-4-12-26-16-19/h3-9,12,15-16,22H,2,10-11,13-14,17-18H2,1H3,(H,27,29)
• InChIKey: ODUSNALZJPVOLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503237
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4304358
• LogD (pH = 7.4): 2.2610197
• Log P: 2.9303012
• Molar Refractivity: 121.0803 cm^3
• Polarizability: 46.27796 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: -5.42
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 7