1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(pyrazin-2-yl)propan-1-one

• ChemBase ID: 373589
• Molecular Formular: C25H25N3O2
• Molecular Mass: 399.4849
• Monoisotopic Mass: 399.19467706
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(C(=O)CCc2nccnc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)CCc1nccnc1
• InChI: InChI=1S/C25H25N3O2/c29-23(11-9-20-15-26-12-13-27-20)28-14-2-4-19(16-28)25(30)22-10-8-18-7-6-17-3-1-5-21(22)24(17)18/h1,3,5,8,10,12-13,15,19H,2,4,6-7,9,11,14,16H2
• InChIKey: NMFFXMAKXVOZGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(pyrazin-2-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(pyrazin-2-yl)propan-1-one
• Synonyms: 1,2-dihydro-5-acenaphthylenyl{1-[3-(2-pyrazinyl)propanoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.310722
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6703897
• LogD (pH = 7.4): 2.6703942
• Log P: 2.6703942
• Molar Refractivity: 115.62 cm^3
• Polarizability: 45.550858 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.59
• LOG S: -4.13
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 5