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

• ChemBase ID: 510024
• Molecular Formular: C21H31NO3
• Molecular Mass: 345.47574
• Monoisotopic Mass: 345.23039386
• SMILES: [C@]1([C@@H](CN(CC1)C/C=C/c1c(OC)cccc1)C)(C1CCOCC1)O
• Canonical SMILES: COc1ccccc1/C=C/CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C21H31NO3/c1-17-16-22(12-5-7-18-6-3-4-8-20(18)24-2)13-11-21(17,23)19-9-14-25-15-10-19/h3-8,17,19,23H,9-16H2,1-2H3/b7-5+/t17-,21+/m1/s1
• InChIKey: GQADHHOOLFZVMW-PQGDUDRBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.273055
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.22874154
• LogD (pH = 7.4): 1.5415806
• Log P: 2.5098257
• Molar Refractivity: 102.7063 cm^3
• Polarizability: 39.846504 Å^3
• Polar Surface Area: 41.93 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: 2.57
• LOG S: -2.91
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5