(3R,4S)-3,4-dimethyl-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)piperidin-4-ol

• ChemBase ID: 444214
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: N1(C(=O)c2cc3c(nc2)CCCC3)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)C(=O)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C17H24N2O2/c1-12-11-19(8-7-17(12,2)21)16(20)14-9-13-5-3-4-6-15(13)18-10-14/h9-10,12,21H,3-8,11H2,1-2H3/t12-,17+/m1/s1
• InChIKey: YNAMCRRDQVRGPU-PXAZEXFGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-3,4-dimethyl-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)piperidin-4-ol
• IUPAC Traditional name: (3R,4S)-3,4-dimethyl-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)piperidin-4-ol
• Synonyms: (3R*,4S*)-3,4-dimethyl-1-(5,6,7,8-tetrahydroquinolin-3-ylcarbonyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.716353
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4149121
• LogD (pH = 7.4): 1.4571279
• Log P: 1.4576958
• Molar Refractivity: 82.6102 cm^3
• Polarizability: 31.529308 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.54
• LOG S: -2.62
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 1