2-{4-[4-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}pyrazine

• ChemBase ID: 500516
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: C(=O)(N1CCCCC1)c1ccc(OC2CCN(c3nccnc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)c1nccnc1)N1CCCCC1
• InChI: InChI=1S/C21H26N4O2/c26-21(25-12-2-1-3-13-25)17-4-6-18(7-5-17)27-19-8-14-24(15-9-19)20-16-22-10-11-23-20/h4-7,10-11,16,19H,1-3,8-9,12-15H2
• InChIKey: NZWDNZDUTRQWEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}pyrazine
• IUPAC Traditional name: 2-{4-[4-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}pyrazine
• Synonyms: 2-{4-[4-(piperidin-1-ylcarbonyl)phenoxy]piperidin-1-yl}pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.040859
• LogD (pH = 7.4): 2.0409708
• Log P: 2.0409722
• Molar Refractivity: 105.4843 cm^3
• Polarizability: 39.736893 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.37
• LOG S: -3.9
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4