(3S,4R)-1-(5-ethoxyfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase ID: 651433
• Molecular Formular: C17H21NO4S
• Molecular Mass: 335.41794
• Monoisotopic Mass: 335.11912916
• SMILES: N1(C(=O)c2oc(cc2)OCC)C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: CCOc1ccc(o1)C(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C17H21NO4S/c1-3-21-15-5-4-14(22-15)17(20)18-8-6-12(13(19)10-18)16-11(2)7-9-23-16/h4-5,7,9,12-13,19H,3,6,8,10H2,1-2H3/t12-,13-/m1/s1
• InChIKey: BBPAMYVGKPXOQE-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(5-ethoxyfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4R)-1-(5-ethoxyfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4R*)-1-(5-ethoxy-2-furoyl)-4-(3-methyl-2-thienyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.361591
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3204546
• LogD (pH = 7.4): 2.3204546
• Log P: 2.3204546
• Molar Refractivity: 87.8422 cm^3
• Polarizability: 33.566048 Å^3
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.32
• LOG S: -3.62
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 4