1-cyclobutanecarbonyl-N-{2-[(pyridin-3-yl)amino]ethyl}piperidine-4-carboxamide

• ChemBase ID: 832886
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)NCCNc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NCCNc1cccnc1
• InChI: InChI=1S/C18H26N4O2/c23-17(21-10-9-20-16-5-2-8-19-13-16)14-6-11-22(12-7-14)18(24)15-3-1-4-15/h2,5,8,13-15,20H,1,3-4,6-7,9-12H2,(H,21,23)
• InChIKey: NBTTYLHWDPKERW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclobutanecarbonyl-N-{2-[(pyridin-3-yl)amino]ethyl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-cyclobutanecarbonyl-N-[2-(pyridin-3-ylamino)ethyl]piperidine-4-carboxamide
• Synonyms: 1-(cyclobutylcarbonyl)-N-[2-(3-pyridinylamino)ethyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: -0.71
• LOG S: -2.31
• Polar Surface Area: 74.33 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.603676
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.08839052
• LogD (pH = 7.4): 0.18271697
• Log P: 0.18809935
• Molar Refractivity: 93.4862 cm^3
• Polarizability: 35.48072 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6