(3R,4R)-4-cyclobutyl-3-methyl-1-(thiophene-2-carbonyl)piperidin-4-ol

• ChemBase ID: 843842
• Molecular Formular: C15H21NO2S
• Molecular Mass: 279.39774
• Monoisotopic Mass: 279.12929992
• SMILES: N1(C(=O)c2sccc2)C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)C(=O)c1cccs1
• InChI: InChI=1S/C15H21NO2S/c1-11-10-16(14(17)13-6-3-9-19-13)8-7-15(11,18)12-4-2-5-12/h3,6,9,11-12,18H,2,4-5,7-8,10H2,1H3/t11-,15+/m1/s1
• InChIKey: RQFXYCCBZOEKSP-ABAIWWIYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-cyclobutyl-3-methyl-1-(thiophene-2-carbonyl)piperidin-4-ol
• IUPAC Traditional name: (3R,4R)-4-cyclobutyl-3-methyl-1-(thiophene-2-carbonyl)piperidin-4-ol
• Synonyms: (3R*,4R*)-4-cyclobutyl-3-methyl-1-(2-thienylcarbonyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.279446
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1304173
• LogD (pH = 7.4): 2.1304173
• Log P: 2.1304173
• Molar Refractivity: 76.393 cm^3
• Polarizability: 29.42338 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.27
• LOG S: -3.18
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2