1-({[2-(pyridin-3-yl)ethyl]carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase ID: 538815
• Molecular Formular: C15H22N4O2
• Molecular Mass: 290.36078
• Monoisotopic Mass: 290.17427596
• SMILES: C(=O)(C1CCN(CC(=O)NCCc2cnccc2)CC1)N
• Canonical SMILES: O=C(CN1CCC(CC1)C(=O)N)NCCc1cccnc1
• InChI: InChI=1S/C15H22N4O2/c16-15(21)13-4-8-19(9-5-13)11-14(20)18-7-3-12-2-1-6-17-10-12/h1-2,6,10,13H,3-5,7-9,11H2,(H2,16,21)(H,18,20)
• InChIKey: SZBDFUDPIXMFNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({[2-(pyridin-3-yl)ethyl]carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-({[2-(pyridin-3-yl)ethyl]carbamoyl}methyl)piperidine-4-carboxamide
• Synonyms: 1-(2-oxo-2-{[2-(3-pyridinyl)ethyl]amino}ethyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.283945
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9280224
• LogD (pH = 7.4): -1.2101284
• Log P: -0.85348386
• Molar Refractivity: 80.2064 cm^3
• Polarizability: 31.067778 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.58
• LOG S: -0.83
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 6