N-(1-benzylpyrrolidin-3-yl)-3-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}propanamide

• ChemBase ID: 410062
• Molecular Formular: C26H37N3O2
• Molecular Mass: 423.59088
• Monoisotopic Mass: 423.28857744
• SMILES: N1(CC(NC(=O)CCC2CCN(Cc3oc(cc3)CC)CC2)CC1)Cc1ccccc1
• Canonical SMILES: CCc1ccc(o1)CN1CCC(CC1)CCC(=O)NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C26H37N3O2/c1-2-24-9-10-25(31-24)20-28-15-12-21(13-16-28)8-11-26(30)27-23-14-17-29(19-23)18-22-6-4-3-5-7-22/h3-7,9-10,21,23H,2,8,11-20H2,1H3,(H,27,30)
• InChIKey: IJGLEDYHLNBEJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpyrrolidin-3-yl)-3-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(1-benzylpyrrolidin-3-yl)-3-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}propanamide
• Synonyms: N-(1-benzyl-3-pyrrolidinyl)-3-{1-[(5-ethyl-2-furyl)methyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.622238
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.252527
• LogD (pH = 7.4): 1.2086068
• Log P: 3.5113068
• Molar Refractivity: 126.1405 cm^3
• Polarizability: 48.98442 Å^3
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.49
• LOG S: -4.37
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 8