N-benzyl-6-[4-(piperidin-1-ylmethyl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 313630
• Molecular Formular: C28H35N3O2
• Molecular Mass: 445.5964
• Monoisotopic Mass: 445.27292738
• SMILES: C12(C(C1)C(=O)NCc1ccccc1)CCN(C(=O)c1ccc(CN3CCCCC3)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1ccc(cc1)CN1CCCCC1)NCc1ccccc1
• InChI: InChI=1S/C28H35N3O2/c32-26(29-20-22-7-3-1-4-8-22)25-19-28(25)13-17-31(18-14-28)27(33)24-11-9-23(10-12-24)21-30-15-5-2-6-16-30/h1,3-4,7-12,25H,2,5-6,13-21H2,(H,29,32)
• InChIKey: XXZHKXJIKPCKAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-6-[4-(piperidin-1-ylmethyl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-benzyl-6-[4-(piperidin-1-ylmethyl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-benzyl-6-[4-(1-piperidinylmethyl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.351402
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22851679
• LogD (pH = 7.4): 1.8468986
• Log P: 3.4006586
• Molar Refractivity: 132.5494 cm^3
• Polarizability: 50.92789 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.76
• LOG S: -5.25
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6