N,N-dimethyl-6-{[1-(2-phenylethyl)piperidin-3-yl]amino}pyridine-3-carboxamide

• ChemBase ID: 555728
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: C(=O)(c1cnc(NC2CN(CCc3ccccc3)CCC2)cc1)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(nc1)NC1CCCN(C1)CCc1ccccc1)C
• InChI: InChI=1S/C21H28N4O/c1-24(2)21(26)18-10-11-20(22-15-18)23-19-9-6-13-25(16-19)14-12-17-7-4-3-5-8-17/h3-5,7-8,10-11,15,19H,6,9,12-14,16H2,1-2H3,(H,22,23)
• InChIKey: VFQZSLFOSZYCOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-6-{[1-(2-phenylethyl)piperidin-3-yl]amino}pyridine-3-carboxamide
• IUPAC Traditional name: N,N-dimethyl-6-{[1-(2-phenylethyl)piperidin-3-yl]amino}pyridine-3-carboxamide
• Synonyms: N,N-dimethyl-6-{[1-(2-phenylethyl)-3-piperidinyl]amino}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.156807
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.52885276
• LogD (pH = 7.4): 1.1230773
• Log P: 2.6181448
• Molar Refractivity: 107.8781 cm^3
• Polarizability: 40.29712 Å^3
• Polar Surface Area: 48.47 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: 2.4
• LOG S: -3.82
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6