6-[2-(cyclohex-1-en-1-yl)acetyl]-3-(3-fluorophenyl)-1-[2-(piperidin-1-yl)ethyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 313808
• Molecular Formular: C29H36FN3O2
• Molecular Mass: 477.6134432
• Monoisotopic Mass: 477.27915563
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)CC1=CCCCC1)C2)c1cc(F)ccc1)CCN1CCCCC1
• Canonical SMILES: Fc1cccc(c1)c1cc2CN(CCc2n(c1=O)CCN1CCCCC1)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C29H36FN3O2/c30-25-11-7-10-23(19-25)26-20-24-21-32(28(34)18-22-8-3-1-4-9-22)15-12-27(24)33(29(26)35)17-16-31-13-5-2-6-14-31/h7-8,10-11,19-20H,1-6,9,12-18,21H2
• InChIKey: UDVPZLXASZDGMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(cyclohex-1-en-1-yl)acetyl]-3-(3-fluorophenyl)-1-[2-(piperidin-1-yl)ethyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 6-[2-(cyclohex-1-en-1-yl)acetyl]-3-(3-fluorophenyl)-1-[2-(piperidin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 6-(1-cyclohexen-1-ylacetyl)-3-(3-fluorophenyl)-1-[2-(1-piperidinyl)ethyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.78884935
• LogD (pH = 7.4): 2.5628068
• Log P: 3.4487932
• Molar Refractivity: 140.4205 cm^3
• Polarizability: 52.704296 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.42
• LOG S: -5.59
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 6