2-[3-(naphthalene-1-carbonyl)piperidin-1-yl]propane-1,3-diol

• ChemBase ID: 846693
• Molecular Formular: C19H23NO3
• Molecular Mass: 313.39082
• Monoisotopic Mass: 313.1677936
• SMILES: C(=O)(c1c2c(ccc1)cccc2)C1CN(C(CO)CO)CCC1
• Canonical SMILES: OCC(N1CCCC(C1)C(=O)c1cccc2c1cccc2)CO
• InChI: InChI=1S/C19H23NO3/c21-12-16(13-22)20-10-4-7-15(11-20)19(23)18-9-3-6-14-5-1-2-8-17(14)18/h1-3,5-6,8-9,15-16,21-22H,4,7,10-13H2
• InChIKey: BYOKXILOCQONRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(naphthalene-1-carbonyl)piperidin-1-yl]propane-1,3-diol
• IUPAC Traditional name: 2-[3-(naphthalene-1-carbonyl)piperidin-1-yl]propane-1,3-diol
• Synonyms: {1-[2-hydroxy-1-(hydroxymethyl)ethyl]piperidin-3-yl}(1-naphthyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.726042
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.651753
• LogD (pH = 7.4): 1.1152723
• Log P: 1.8424665
• Molar Refractivity: 90.7381 cm^3
• Polarizability: 36.516014 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.38
• LOG S: -3.36
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 5