1-(cyclohexylmethyl)-5-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]piperidin-2-one

• ChemBase ID: 352417
• Molecular Formular: C23H35N5O2
• Molecular Mass: 413.5563
• Monoisotopic Mass: 413.27907539
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(c3nc(cnc3C)C)CC2)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)N1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C23H35N5O2/c1-17-14-24-18(2)22(25-17)26-10-12-27(13-11-26)23(30)20-8-9-21(29)28(16-20)15-19-6-4-3-5-7-19/h14,19-20H,3-13,15-16H2,1-2H3
• InChIKey: UZOAEACLHGRTEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-5-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]piperidin-2-one
• IUPAC Traditional name: 1-(cyclohexylmethyl)-5-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]piperidin-2-one
• Synonyms: 1-(cyclohexylmethyl)-5-{[4-(3,6-dimethyl-2-pyrazinyl)-1-piperazinyl]carbonyl}-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.381508
• LogD (pH = 7.4): 1.3820659
• Log P: 1.382073
• Molar Refractivity: 116.9334 cm^3
• Polarizability: 44.75542 Å^3
• Polar Surface Area: 69.64 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: 2.13
• LOG S: -3.67
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4