3-[1-(6-aminopyridine-2-carbonyl)piperidin-4-yl]-N-benzyl-N-methylpropanamide

• ChemBase ID: 326625
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: C(=O)(N1CCC(CCC(=O)N(Cc2ccccc2)C)CC1)c1nc(N)ccc1
• Canonical SMILES: Nc1cccc(n1)C(=O)N1CCC(CC1)CCC(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H28N4O2/c1-25(16-18-6-3-2-4-7-18)21(27)11-10-17-12-14-26(15-13-17)22(28)19-8-5-9-20(23)24-19/h2-9,17H,10-16H2,1H3,(H2,23,24)
• InChIKey: OMZRZWUQAKRVRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(6-aminopyridine-2-carbonyl)piperidin-4-yl]-N-benzyl-N-methylpropanamide
• IUPAC Traditional name: 3-[1-(6-aminopyridine-2-carbonyl)piperidin-4-yl]-N-benzyl-N-methylpropanamide
• Synonyms: 3-{1-[(6-aminopyridin-2-yl)carbonyl]piperidin-4-yl}-N-benzyl-N-methylpropanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 1.52
• LOG S: -3.27

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2752435
• LogD (pH = 7.4): 2.2761002
• Log P: 2.2761111
• Molar Refractivity: 111.201 cm^3
• Polarizability: 41.89538 Å^3
• Polar Surface Area: 79.53 Å^2