3-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one

• ChemBase ID: 780246
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: N1(C(=O)CCN2C[C@H]([C@@](CC2)(O)CC)O)c2c(CCC1)cccc2
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)CCC(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C19H28N2O3/c1-2-19(24)10-13-20(14-17(19)22)12-9-18(23)21-11-5-7-15-6-3-4-8-16(15)21/h3-4,6,8,17,22,24H,2,5,7,9-14H2,1H3/t17-,19-/m1/s1
• InChIKey: XXEPOOBGAVQNTL-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one
• IUPAC Traditional name: 1-(3,4-dihydro-2H-quinolin-1-yl)-3-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]propan-1-one
• Synonyms: (3R*,4R*)-1-[3-(3,4-dihydroquinolin-1(2H)-yl)-3-oxopropyl]-4-ethylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.393671
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7860522
• LogD (pH = 7.4): -0.041457407
• Log P: 1.1188546
• Molar Refractivity: 94.0595 cm^3
• Polarizability: 36.77023 Å^3
• Polar Surface Area: 64.01 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: 2.33
• LOG S: -3.61
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 4