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

• ChemBase ID: 465279
• Molecular Formular: C20H25NO2S
• Molecular Mass: 343.483
• Monoisotopic Mass: 343.16060005
• SMILES: c1([C@H]2[C@@H](CN(CC2)C/C=C/c2c(OC)cccc2)O)c(ccs1)C
• Canonical SMILES: COc1ccccc1/C=C/CN1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C20H25NO2S/c1-15-10-13-24-20(15)17-9-12-21(14-18(17)22)11-5-7-16-6-3-4-8-19(16)23-2/h3-8,10,13,17-18,22H,9,11-12,14H2,1-2H3/b7-5+/t17-,18-/m1/s1
• InChIKey: FAVMOTJLCCBYIX-JORFTBQQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4R)-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4R*)-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-4-(3-methyl-2-thienyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.351898
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6928285
• LogD (pH = 7.4): 3.4436107
• Log P: 4.067429
• Molar Refractivity: 101.4389 cm^3
• Polarizability: 38.75153 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.12
• LOG S: -4.22
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5