(3R,4R)-1-(1-benzothiophene-2-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase ID: 707931
• Molecular Formular: C20H25NO3S
• Molecular Mass: 359.4824
• Monoisotopic Mass: 359.15551467
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)sc2c(c1)cccc2
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)c1cc2c(s1)cccc2
• InChI: InChI=1S/C20H25NO3S/c1-14-13-21(9-8-20(14,23)16-6-10-24-11-7-16)19(22)18-12-15-4-2-3-5-17(15)25-18/h2-5,12,14,16,23H,6-11,13H2,1H3/t14-,20+/m1/s1
• InChIKey: LIUQVGKAQJRWAQ-VLIAUNLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(1-benzothiophene-2-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC Traditional name: (3R,4R)-1-(1-benzothiophene-2-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• Synonyms: (3R*,4R*)-1-(1-benzothien-2-ylcarbonyl)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.271369
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.422641
• LogD (pH = 7.4): 2.422641
• Log P: 2.4226413
• Molar Refractivity: 99.3778 cm^3
• Polarizability: 39.45331 Å^3
• Polar Surface Area: 49.77 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: 3.01
• LOG S: -4.39
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2