(3R,4R)-4-ethyl-1-(isoquinolin-1-yl)piperidine-3,4-diol

• ChemBase ID: 856735
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: N1(c2c3c(ccn2)cccc3)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)c1nccc2c1cccc2
• InChI: InChI=1S/C16H20N2O2/c1-2-16(20)8-10-18(11-14(16)19)15-13-6-4-3-5-12(13)7-9-17-15/h3-7,9,14,19-20H,2,8,10-11H2,1H3/t14-,16-/m1/s1
• InChIKey: UTBFMLHSADSTDQ-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-ethyl-1-(isoquinolin-1-yl)piperidine-3,4-diol
• IUPAC Traditional name: (3R,4R)-4-ethyl-1-(isoquinolin-1-yl)piperidine-3,4-diol
• Synonyms: (3R*,4R*)-4-ethyl-1-isoquinolin-1-ylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3833065
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8209032
• LogD (pH = 7.4): 1.799322
• Log P: 1.8784155
• Molar Refractivity: 79.077 cm^3
• Polarizability: 31.483376 Å^3
• Polar Surface Area: 56.59 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: 1.95
• LOG S: -2.85
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 2