1-cycloheptyl-5-[4-(pyrazin-2-yl)piperazine-1-carbonyl]piperidin-2-one

• ChemBase ID: 321362
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: N1(CC(C(=O)N2CCN(c3nccnc3)CC2)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C21H31N5O2/c27-20-8-7-17(16-26(20)18-5-3-1-2-4-6-18)21(28)25-13-11-24(12-14-25)19-15-22-9-10-23-19/h9-10,15,17-18H,1-8,11-14,16H2
• InChIKey: UZHUNEQDUIRVTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cycloheptyl-5-[4-(pyrazin-2-yl)piperazine-1-carbonyl]piperidin-2-one
• IUPAC Traditional name: 1-cycloheptyl-5-[4-(pyrazin-2-yl)piperazine-1-carbonyl]piperidin-2-one
• Synonyms: 1-cycloheptyl-5-{[4-(2-pyrazinyl)-1-piperazinyl]carbonyl}-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2487804
• LogD (pH = 7.4): 1.2488872
• Log P: 1.2488886
• Molar Refractivity: 107.6206 cm^3
• Polarizability: 41.230232 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.24
• LOG S: -2.73
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3