1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-(thiophen-2-yl)butan-1-one

• ChemBase ID: 715018
• Molecular Formular: C19H29NO3S
• Molecular Mass: 351.50346
• Monoisotopic Mass: 351.18681479
• SMILES: N1(C(=O)CCCc2sccc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)CCCc1cccs1
• InChI: InChI=1S/C19H29NO3S/c1-15-14-20(18(21)6-2-4-17-5-3-13-24-17)10-9-19(15,22)16-7-11-23-12-8-16/h3,5,13,15-16,22H,2,4,6-12,14H2,1H3/t15-,19+/m1/s1
• InChIKey: FTIGSYOGGFZMHV-BEFAXECRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• Synonyms: (3R*,4R*)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-[4-(2-thienyl)butanoyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.271402
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1963608
• LogD (pH = 7.4): 2.196361
• Log P: 2.196361
• Molar Refractivity: 96.5509 cm^3
• Polarizability: 37.678196 Å^3
• Polar Surface Area: 49.77 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: 2.45
• LOG S: -3.85
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5