4-(naphthalen-1-ylmethyl)-3-{2-oxo-2-[4-(pyridin-4-yl)piperidin-1-yl]ethyl}piperazin-2-one

• ChemBase ID: 781726
• Molecular Formular: C27H30N4O2
• Molecular Mass: 442.5527
• Monoisotopic Mass: 442.23687622
• SMILES: C(C1N(Cc2c3c(ccc2)cccc3)CCNC1=O)C(=O)N1CCC(CC1)c1ccncc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCC(CC1)c1ccncc1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C27H30N4O2/c32-26(30-15-10-21(11-16-30)20-8-12-28-13-9-20)18-25-27(33)29-14-17-31(25)19-23-6-3-5-22-4-1-2-7-24(22)23/h1-9,12-13,21,25H,10-11,14-19H2,(H,29,33)
• InChIKey: CHKLRVNEUXGPSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(naphthalen-1-ylmethyl)-3-{2-oxo-2-[4-(pyridin-4-yl)piperidin-1-yl]ethyl}piperazin-2-one
• IUPAC Traditional name: 4-(naphthalen-1-ylmethyl)-3-{2-oxo-2-[4-(pyridin-4-yl)piperidin-1-yl]ethyl}piperazin-2-one
• Synonyms: 4-(1-naphthylmethyl)-3-{2-oxo-2-[4-(4-pyridinyl)-1-piperidinyl]ethyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.251076
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5483306
• LogD (pH = 7.4): 2.0771272
• Log P: 2.2481897
• Molar Refractivity: 128.659 cm^3
• Polarizability: 51.130863 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.25
• LOG S: -2.53
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5