3-(3-fluorophenyl)-1-[2-(piperidin-1-yl)ethyl]-6-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 438352
• Molecular Formular: C25H30FN7O2
• Molecular Mass: 479.5498032
• Monoisotopic Mass: 479.24450146
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)CCn1nnnc1)C2)c1cc(F)ccc1)CCN1CCCCC1
• Canonical SMILES: Fc1cccc(c1)c1cc2CN(CCc2n(c1=O)CCN1CCCCC1)C(=O)CCn1cnnn1
• InChI: InChI=1S/C25H30FN7O2/c26-21-6-4-5-19(15-21)22-16-20-17-31(24(34)8-12-32-18-27-28-29-32)11-7-23(20)33(25(22)35)14-13-30-9-2-1-3-10-30/h4-6,15-16,18H,1-3,7-14,17H2
• InChIKey: RBPVXUJYVUDYOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.8166207
• LogD (pH = 7.4): -0.042663943
• Log P: 0.84332234
• Molar Refractivity: 145.4681 cm^3
• Polarizability: 49.179005 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.31
• LOG S: -2.94
• Polar Surface Area: 89.15 Å^2
• Rotatable Bonds: 7