6-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]amino}-N,N-dimethylpyridine-3-carboxamide

• ChemBase ID: 450170
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: N1(C2Cc3c(C2)cccc3)CC(Nc2ncc(C(=O)N(C)C)cc2)CCC1
• Canonical SMILES: CN(C(=O)c1ccc(nc1)NC1CCCN(C1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C22H28N4O/c1-25(2)22(27)18-9-10-21(23-14-18)24-19-8-5-11-26(15-19)20-12-16-6-3-4-7-17(16)13-20/h3-4,6-7,9-10,14,19-20H,5,8,11-13,15H2,1-2H3,(H,23,24)
• InChIKey: OROQSDVXZOEEJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]amino}-N,N-dimethylpyridine-3-carboxamide
• IUPAC Traditional name: 6-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]amino}-N,N-dimethylpyridine-3-carboxamide
• Synonyms: 6-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]amino}-N,N-dimethylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.156029
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.56623304
• LogD (pH = 7.4): 0.95011425
• Log P: 2.7178004
• Molar Refractivity: 110.8579 cm^3
• Polarizability: 41.32797 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.72
• LOG S: -4.18
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4