1-(2-oxo-2-{4-[(pyridin-2-yl)amino]piperidin-1-yl}ethyl)piperidine-4-carboxamide

• ChemBase ID: 569909
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: N1(C(=O)CN2CCC(C(=O)N)CC2)CCC(Nc2ncccc2)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)CC(=O)N1CCC(CC1)Nc1ccccn1
• InChI: InChI=1S/C18H27N5O2/c19-18(25)14-4-9-22(10-5-14)13-17(24)23-11-6-15(7-12-23)21-16-3-1-2-8-20-16/h1-3,8,14-15H,4-7,9-13H2,(H2,19,25)(H,20,21)
• InChIKey: LVNUMZQQEGCPHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-oxo-2-{4-[(pyridin-2-yl)amino]piperidin-1-yl}ethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-{2-oxo-2-[4-(pyridin-2-ylamino)piperidin-1-yl]ethyl}piperidine-4-carboxamide
• Synonyms: 1-{2-oxo-2-[4-(2-pyridinylamino)-1-piperidinyl]ethyl}-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.174114
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.958677
• LogD (pH = 7.4): -1.320468
• Log P: -0.76582396
• Molar Refractivity: 97.7638 cm^3
• Polarizability: 37.009327 Å^3
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.14
• LOG S: -3.15
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 5