(4aS,8aS)-2-[1-(3,4-difluorophenyl)piperidin-4-yl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 609916
• Molecular Formular: C19H27F2N3O
• Molecular Mass: 351.4339864
• Monoisotopic Mass: 351.21221894
• SMILES: N1(C[C@H]2[C@@](CC1)(CCNC2)O)C1CCN(c2cc(c(cc2)F)F)CC1
• Canonical SMILES: Fc1ccc(cc1F)N1CCC(CC1)N1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C19H27F2N3O/c20-17-2-1-16(11-18(17)21)23-8-3-15(4-9-23)24-10-6-19(25)5-7-22-12-14(19)13-24/h1-2,11,14-15,22,25H,3-10,12-13H2/t14-,19-/m0/s1
• InChIKey: ZEFCPBHNCCFSAW-LIRRHRJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-[1-(3,4-difluorophenyl)piperidin-4-yl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-[1-(3,4-difluorophenyl)piperidin-4-yl]-octahydro-2,7-naphthyridin-4a-ol
• Synonyms: (4aS*,8aS*)-2-[1-(3,4-difluorophenyl)piperidin-4-yl]octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.391232
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.5415645
• LogD (pH = 7.4): -2.085506
• Log P: 1.1531855
• Molar Refractivity: 95.2972 cm^3
• Polarizability: 36.236233 Å^3
• Polar Surface Area: 38.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.84
• LOG S: -2.33
• Polar Surface Area: 38.74 Å^2
• Rotatable Bonds: 2