(3R,4R)-4-amino-1-(7,8-dimethylquinolin-4-yl)piperidin-3-ol

• ChemBase ID: 573891
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: N1(c2c3c(c(c(cc3)C)C)ncc2)C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)c1ccnc2c1ccc(c2C)C
• InChI: InChI=1S/C16H21N3O/c1-10-3-4-12-14(5-7-18-16(12)11(10)2)19-8-6-13(17)15(20)9-19/h3-5,7,13,15,20H,6,8-9,17H2,1-2H3/t13-,15-/m1/s1
• InChIKey: YURLJIHKGQJASG-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-amino-1-(7,8-dimethylquinolin-4-yl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-amino-1-(7,8-dimethylquinolin-4-yl)piperidin-3-ol
• Synonyms: (3R*,4R*)-4-amino-1-(7,8-dimethylquinolin-4-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.225014
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5286245
• LogD (pH = 7.4): -1.1260859
• Log P: 1.7866702
• Molar Refractivity: 80.9692 cm^3
• Polarizability: 32.257847 Å^3
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.4
• LOG S: -1.37
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 1