(3R,4R)-1-[(8-methoxyquinolin-2-yl)methyl]-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol

• ChemBase ID: 371214
• Molecular Formular: C24H30N4O2
• Molecular Mass: 406.5206
• Monoisotopic Mass: 406.23687622
• SMILES: n1c2c(OC)cccc2ccc1CN1C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CC[C@H]([C@@H](C1)O)N(CCc1ccccn1)C
• InChI: InChI=1S/C24H30N4O2/c1-27(14-11-19-7-3-4-13-25-19)21-12-15-28(17-22(21)29)16-20-10-9-18-6-5-8-23(30-2)24(18)26-20/h3-10,13,21-22,29H,11-12,14-17H2,1-2H3/t21-,22-/m1/s1
• InChIKey: XDIRCDVIRUKCLT-FGZHOGPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[(8-methoxyquinolin-2-yl)methyl]-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-[(8-methoxyquinolin-2-yl)methyl]-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• Synonyms: (3R*,4R*)-1-[(8-methoxy-2-quinolinyl)methyl]-4-{methyl[2-(2-pyridinyl)ethyl]amino}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223904
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4275908
• LogD (pH = 7.4): 0.3706082
• Log P: 2.1578946
• Molar Refractivity: 117.6441 cm^3
• Polarizability: 47.632153 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.43
• LOG S: -2.45
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 6