3-(3-fluorophenyl)-6-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1-[2-(piperidin-1-yl)ethyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 331502
• Molecular Formular: C27H32FN3O4
• Molecular Mass: 481.5590832
• Monoisotopic Mass: 481.23768474
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)C1=C(OCCO1)C)C2)c1cc(F)ccc1)CCN1CCCCC1
• Canonical SMILES: Fc1cccc(c1)c1cc2CN(CCc2n(c1=O)CCN1CCCCC1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C27H32FN3O4/c1-19-25(35-15-14-34-19)27(33)30-11-8-24-21(18-30)17-23(20-6-5-7-22(28)16-20)26(32)31(24)13-12-29-9-3-2-4-10-29/h5-7,16-17H,2-4,8-15,18H2,1H3
• InChIKey: UAIWUINDXMOAKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)-6-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1-[2-(piperidin-1-yl)ethyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 3-(3-fluorophenyl)-6-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1-[2-(piperidin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 3-(3-fluorophenyl)-6-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-1-[2-(1-piperidinyl)ethyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3339825
• LogD (pH = 7.4): 0.43997467
• Log P: 1.325961
• Molar Refractivity: 135.7385 cm^3
• Polarizability: 50.435173 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.48
• LOG S: -4.54
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5