(4aS,8aS)-2-[5-(piperidin-1-ylmethyl)pyridin-2-yl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 611801
• Molecular Formular: C19H30N4O
• Molecular Mass: 330.4677
• Monoisotopic Mass: 330.2419616
• SMILES: N1(c2ncc(CN3CCCCC3)cc2)C[C@H]2[C@@](CC1)(CCNC2)O
• Canonical SMILES: O[C@@]12CCNC[C@H]2CN(CC1)c1ccc(cn1)CN1CCCCC1
• InChI: InChI=1S/C19H30N4O/c24-19-6-8-20-13-17(19)15-23(11-7-19)18-5-4-16(12-21-18)14-22-9-2-1-3-10-22/h4-5,12,17,20,24H,1-3,6-11,13-15H2/t17-,19-/m0/s1
• InChIKey: AVWUHTAHIYLNPG-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-[5-(piperidin-1-ylmethyl)pyridin-2-yl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-[5-(piperidin-1-ylmethyl)pyridin-2-yl]-octahydro-2,7-naphthyridin-4a-ol
• Synonyms: (4aS*,8aS*)-2-[5-(piperidin-1-ylmethyl)pyridin-2-yl]octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.389672
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.1734667
• LogD (pH = 7.4): -2.3965771
• Log P: 1.0095235
• Molar Refractivity: 98.2546 cm^3
• Polarizability: 37.835133 Å^3
• Polar Surface Area: 51.63 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: 0.93
• LOG S: -1.4
• Polar Surface Area: 51.63 Å^2
• Rotatable Bonds: 3