1-(2-{1-[1-(pyridine-2-carbonyl)piperidin-4-yl]piperidin-4-yl}ethyl)pyrrolidin-2-one

• ChemBase ID: 517022
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: C(=O)(N1CCC(N2CCC(CCN3C(=O)CCC3)CC2)CC1)c1ncccc1
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)C1CCN(CC1)C(=O)c1ccccn1
• InChI: InChI=1S/C22H32N4O2/c27-21-5-3-12-25(21)15-8-18-6-13-24(14-7-18)19-9-16-26(17-10-19)22(28)20-4-1-2-11-23-20/h1-2,4,11,18-19H,3,5-10,12-17H2
• InChIKey: XKCZKUNLISHALT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{1-[1-(pyridine-2-carbonyl)piperidin-4-yl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-{1-[1-(pyridine-2-carbonyl)piperidin-4-yl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• Synonyms: 1-{2-[1'-(pyridin-2-ylcarbonyl)-1,4'-bipiperidin-4-yl]ethyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.6204066
• LogD (pH = 7.4): -1.3653971
• Log P: 0.7741414
• Molar Refractivity: 109.9656 cm^3
• Polarizability: 42.28444 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 0.49
• LOG S: -2.42