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

• ChemBase ID: 432417
• Molecular Formular: C22H28N2O2S
• Molecular Mass: 384.53492
• Monoisotopic Mass: 384.18714915
• SMILES: c1([C@H]2[C@@H](CN(C3CCN(C(=O)c4ccccc4)CC3)CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C1CCN(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C22H28N2O2S/c1-16-10-14-27-21(16)19-9-13-24(15-20(19)25)18-7-11-23(12-8-18)22(26)17-5-3-2-4-6-17/h2-6,10,14,18-20,25H,7-9,11-13,15H2,1H3/t19-,20-/m1/s1
• InChIKey: UJPZJFXXXKZVLJ-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(1-benzoylpiperidin-4-yl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4R)-1-(1-benzoylpiperidin-4-yl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4R*)-1'-benzoyl-4-(3-methyl-2-thienyl)-1,4'-bipiperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.351977
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.074508965
• LogD (pH = 7.4): 1.6084466
• Log P: 2.9985864
• Molar Refractivity: 110.4373 cm^3
• Polarizability: 42.18501 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.09
• LOG S: -3.79
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3