4-(4-{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}piperidin-1-yl)-N-(1-phenylethyl)benzamide

• ChemBase ID: 681179
• Molecular Formular: C24H29N5O2
• Molecular Mass: 419.51936
• Monoisotopic Mass: 419.23212519
• SMILES: c1(nonc1C)CNC1CCN(c2ccc(C(=O)NC(c3ccccc3)C)cc2)CC1
• Canonical SMILES: CC(c1ccccc1)NC(=O)c1ccc(cc1)N1CCC(CC1)NCc1nonc1C
• InChI: InChI=1S/C24H29N5O2/c1-17(19-6-4-3-5-7-19)26-24(30)20-8-10-22(11-9-20)29-14-12-21(13-15-29)25-16-23-18(2)27-31-28-23/h3-11,17,21,25H,12-16H2,1-2H3,(H,26,30)
• InChIKey: QGIUHNBAXNMMPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.772095
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.16756476
• LogD (pH = 7.4): 1.886262
• Log P: 2.4665728
• Molar Refractivity: 122.702 cm^3
• Polarizability: 45.88741 Å^3
• Polar Surface Area: 83.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.12
• LOG S: -5.29
• Polar Surface Area: 83.29 Å^2
• Rotatable Bonds: 7