(3R,4R)-3-methyl-4-(oxan-4-yl)-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperidin-4-ol

• ChemBase ID: 503979
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: C(=O)(c1c2NCCCc2ccc1)N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C(=O)c1cccc2c1NCCC2
• InChI: InChI=1S/C21H30N2O3/c1-15-14-23(11-9-21(15,25)17-7-12-26-13-8-17)20(24)18-6-2-4-16-5-3-10-22-19(16)18/h2,4,6,15,17,22,25H,3,5,7-14H2,1H3/t15-,21+/m1/s1
• InChIKey: PFGFAMMNTAOHGH-VFNWGFHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperidin-4-ol
• IUPAC Traditional name: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperidin-4-ol
• Synonyms: (3R*,4R*)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-(1,2,3,4-tetrahydro-8-quinolinylcarbonyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.27137
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0199955
• LogD (pH = 7.4): 2.0213943
• Log P: 2.0214121
• Molar Refractivity: 104.358 cm^3
• Polarizability: 39.134457 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.12
• LOG S: -3.62
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 2