6-cyclobutyl-1-[(4-methoxyphenyl)methyl]-3-(pyridin-4-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 577326
• Molecular Formular: C25H27N3O2
• Molecular Mass: 401.50078
• Monoisotopic Mass: 401.21032712
• SMILES: n1(c(=O)c(cc2c1CCN(C2)C1CCC1)c1ccncc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1c2CCN(Cc2cc(c1=O)c1ccncc1)C1CCC1
• InChI: InChI=1S/C25H27N3O2/c1-30-22-7-5-18(6-8-22)16-28-24-11-14-27(21-3-2-4-21)17-20(24)15-23(25(28)29)19-9-12-26-13-10-19/h5-10,12-13,15,21H,2-4,11,14,16-17H2,1H3
• InChIKey: LWMBQDGNZBSDJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclobutyl-1-[(4-methoxyphenyl)methyl]-3-(pyridin-4-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 6-cyclobutyl-1-[(4-methoxyphenyl)methyl]-3-(pyridin-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 6-cyclobutyl-1-(4-methoxybenzyl)-3-(4-pyridinyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.036860164
• LogD (pH = 7.4): 1.8174977
• Log P: 2.5729246
• Molar Refractivity: 119.8756 cm^3
• Polarizability: 45.621063 Å^3
• Polar Surface Area: 45.67 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: 3.25
• LOG S: -3.64
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4