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

• ChemBase ID: 839354
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: N1(C[C@H]2[C@@](CC1)(CCNC2)O)C1CCN(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCC(CC1)N1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C20H31N3O2/c1-25-19-4-2-3-18(13-19)22-10-5-17(6-11-22)23-12-8-20(24)7-9-21-14-16(20)15-23/h2-4,13,16-17,21,24H,5-12,14-15H2,1H3/t16-,20-/m0/s1
• InChIKey: WSDTVPFLMOQLHB-JXFKEZNVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.391235
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.028038
• LogD (pH = 7.4): -2.5867217
• Log P: 0.7101103
• Molar Refractivity: 101.3276 cm^3
• Polarizability: 39.41409 Å^3
• Polar Surface Area: 47.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.39
• LOG S: -1.9
• Polar Surface Area: 47.97 Å^2
• Rotatable Bonds: 3