2-(3-chlorophenyl)-N-[4-(4-{methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase ID: 833517
• Molecular Formular: C24H28ClN5O2
• Molecular Mass: 453.96442
• Monoisotopic Mass: 453.19315284
• SMILES: c1(nonc1C)CN(C1CCN(c2ccc(NC(=O)Cc3cc(Cl)ccc3)cc2)CC1)C
• Canonical SMILES: O=C(Cc1cccc(c1)Cl)Nc1ccc(cc1)N1CCC(CC1)N(Cc1nonc1C)C
• InChI: InChI=1S/C24H28ClN5O2/c1-17-23(28-32-27-17)16-29(2)21-10-12-30(13-11-21)22-8-6-20(7-9-22)26-24(31)15-18-4-3-5-19(25)14-18/h3-9,14,21H,10-13,15-16H2,1-2H3,(H,26,31)
• InChIKey: XBUJVQKNTMHBCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-N-[4-(4-{methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC Traditional name: 2-(3-chlorophenyl)-N-[4-(4-{methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}piperidin-1-yl)phenyl]acetamide
• Synonyms: 2-(3-chlorophenyl)-N-[4-(4-{methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}-1-piperidinyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.492954
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3872924
• LogD (pH = 7.4): 2.9966853
• Log P: 3.3103511
• Molar Refractivity: 129.3799 cm^3
• Polarizability: 47.969025 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.66
• LOG S: -5.58
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 7