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

• ChemBase ID: 488010
• Molecular Formular: C16H19NO3S
• Molecular Mass: 305.39196
• Monoisotopic Mass: 305.10856447
• SMILES: C(=O)(N1C[C@H]([C@H](c2c(ccs2)C)CC1)O)c1c(cco1)C
• Canonical SMILES: Cc1ccsc1[C@@H]1CCN(C[C@H]1O)C(=O)c1occc1C
• InChI: InChI=1S/C16H19NO3S/c1-10-4-7-20-14(10)16(19)17-6-3-12(13(18)9-17)15-11(2)5-8-21-15/h4-5,7-8,12-13,18H,3,6,9H2,1-2H3/t12-,13-/m1/s1
• InChIKey: GMKVULGBQVWZAQ-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.361591
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5454483
• LogD (pH = 7.4): 2.5454483
• Log P: 2.5454483
• Molar Refractivity: 82.4183 cm^3
• Polarizability: 30.942617 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.07
• LOG S: -3.19
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 2