(3R,4R)-3-methyl-4-(oxan-4-yl)-1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-4-ol

• ChemBase ID: 649047
• Molecular Formular: C21H29NO4
• Molecular Mass: 359.45926
• Monoisotopic Mass: 359.20965841
• SMILES: N1(C(=O)c2cc(OCC=C)ccc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C21H29NO4/c1-3-11-26-19-6-4-5-17(14-19)20(23)22-10-9-21(24,16(2)15-22)18-7-12-25-13-8-18/h3-6,14,16,18,24H,1,7-13,15H2,2H3/t16-,21+/m1/s1
• InChIKey: RWEGBTFNGGSEED-IERDGZPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-4-ol
• IUPAC Traditional name: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-4-ol
• Synonyms: (3R*,4R*)-1-[3-(allyloxy)benzoyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.27137
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9877553
• LogD (pH = 7.4): 1.9877554
• Log P: 1.9877555
• Molar Refractivity: 101.8795 cm^3
• Polarizability: 39.23331 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.3
• LOG S: -3.79
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5