(3S,4R)-1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-4-(hydroxymethyl)piperidin-3-ol

• ChemBase ID: 331813
• Molecular Formular: C15H24N2O3
• Molecular Mass: 280.36266
• Monoisotopic Mass: 280.17869264
• SMILES: c1(C(=O)N2C[C@H]([C@H](CC2)CO)O)cn(cc1)C(C)(C)C
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C15H24N2O3/c1-15(2,3)17-7-5-11(8-17)14(20)16-6-4-12(10-18)13(19)9-16/h5,7-8,12-13,18-19H,4,6,9-10H2,1-3H3/t12-,13-/m1/s1
• InChIKey: KSRRUBCIHPIHLZ-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-4-(hydroxymethyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4R)-1-(1-tert-butylpyrrole-3-carbonyl)-4-(hydroxymethyl)piperidin-3-ol
• Synonyms: (3S*,4R*)-1-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-4-(hydroxymethyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4344015
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.37407145
• LogD (pH = 7.4): 0.37407148
• Log P: 0.37407154
• Molar Refractivity: 78.1959 cm^3
• Polarizability: 29.737213 Å^3
• Polar Surface Area: 65.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.73
• LOG S: -1.93
• Polar Surface Area: 65.7 Å^2
• Rotatable Bonds: 3