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

• ChemBase ID: 479176
• Molecular Formular: C15H18N2O2S
• Molecular Mass: 290.38062
• Monoisotopic Mass: 290.10889883
• SMILES: N1(C(=O)c2[nH]ccc2)C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C15H18N2O2S/c1-10-5-8-20-14(10)11-4-7-17(9-13(11)18)15(19)12-3-2-6-16-12/h2-3,5-6,8,11,13,16,18H,4,7,9H2,1H3/t11-,13-/m1/s1
• InChIKey: VLEWIXWVGPQJDG-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6606455
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9716655
• LogD (pH = 7.4): 1.9716654
• Log P: 1.9716656
• Molar Refractivity: 79.6225 cm^3
• Polarizability: 29.997528 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.41
• LOG S: -2.52
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 2