[(3R,5R)-1-(2-methoxyquinoline-4-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

• ChemBase ID: 373120
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: N1(C(=O)c2c3c(nc(c2)OC)cccc3)C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1cc(OC)nc2c1cccc2
• InChI: InChI=1S/C22H29N3O3/c1-28-21-11-19(18-6-2-3-7-20(18)23-21)22(27)25-13-16(10-17(14-25)15-26)12-24-8-4-5-9-24/h2-3,6-7,11,16-17,26H,4-5,8-10,12-15H2,1H3/t16-,17-/m1/s1
• InChIKey: GUBVWRSGPLEHSW-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,5R)-1-(2-methoxyquinoline-4-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [(3R,5R)-1-(2-methoxyquinoline-4-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• Synonyms: [(3R*,5R*)-1-[(2-methoxyquinolin-4-yl)carbonyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.43006
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6150327
• LogD (pH = 7.4): -0.33047217
• Log P: 1.7702912
• Molar Refractivity: 109.6406 cm^3
• Polarizability: 43.245396 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.7
• LOG S: -3.89
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 5