1-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one

• ChemBase ID: 485051
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: [C@]12(CN(C(=O)CN3CCC(CC3)c3ccccc3)CC[C@H]1NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C22H33N3O2/c26-17-22-10-4-11-23-20(22)9-14-25(16-22)21(27)15-24-12-7-19(8-13-24)18-5-2-1-3-6-18/h1-3,5-6,19-20,23,26H,4,7-17H2/t20-,22-/m1/s1
• InChIKey: SLZNKJMFAWJOGH-IFMALSPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[(4aS,8aR)-4a-(hydroxymethyl)-octahydro-1,6-naphthyridin-6-yl]-2-(4-phenylpiperidin-1-yl)ethanone
• Synonyms: [(4aS*,8aR*)-6-[(4-phenyl-1-piperidinyl)acetyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.023186
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.59246
• LogD (pH = 7.4): -1.9655548
• Log P: 0.88544947
• Molar Refractivity: 108.0337 cm^3
• Polarizability: 42.41304 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.82
• LOG S: -3.46
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 4