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

• ChemBase ID: 720716
• Molecular Formular: C17H21NO2S
• Molecular Mass: 303.41914
• Monoisotopic Mass: 303.12929992
• SMILES: c1([C@H]2[C@@H](CN(CC2)C/C=C/c2occc2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(C/C=C/c2ccco2)CC[C@H]1c1sccc1C
• InChI: InChI=1S/C17H21NO2S/c1-13-7-11-21-17(13)15-6-9-18(12-16(15)19)8-2-4-14-5-3-10-20-14/h2-5,7,10-11,15-16,19H,6,8-9,12H2,1H3/b4-2+/t15-,16-/m1/s1
• InChIKey: BUISFIPZNSBPSE-DXBXVIHASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.351897
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.146325
• LogD (pH = 7.4): 2.838524
• Log P: 3.285347
• Molar Refractivity: 87.3666 cm^3
• Polarizability: 33.09718 Å^3
• Polar Surface Area: 36.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.25
• LOG S: -3.18
• Polar Surface Area: 36.61 Å^2
• Rotatable Bonds: 4