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

• ChemBase ID: 849450
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: N1(C(=O)CN2CCC(C(=O)N)CC2)C(c2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1cccnc1)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C17H24N4O2/c18-17(23)13-5-9-20(10-6-13)12-16(22)21-8-2-4-15(21)14-3-1-7-19-11-14/h1,3,7,11,13,15H,2,4-6,8-10,12H2,(H2,18,23)
• InChIKey: LNBJXRRKMJIOIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.020311
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6038992
• LogD (pH = 7.4): -0.8813857
• Log P: -0.45290446
• Molar Refractivity: 87.5593 cm^3
• Polarizability: 34.018257 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.42
• LOG S: -1.16
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 4