1-{4-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one

• ChemBase ID: 747248
• Molecular Formular: C15H22N2O4
• Molecular Mass: 294.34618
• Monoisotopic Mass: 294.15795719
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C15H22N2O4/c1-8-13(9(2)16-14(8)10(3)19)15(21)17-5-4-11(7-18)12(20)6-17/h11-12,16,18,20H,4-7H2,1-3H3/t11-,12-/m1/s1
• InChIKey: BGWDHOPQLLUJJT-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethanone
• Synonyms: 1-(4-{[(3S*,4R*)-3-hydroxy-4-(hydroxymethyl)-1-piperidinyl]carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.461981
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.71293294
• LogD (pH = 7.4): -0.71293616
• Log P: -0.7129328
• Molar Refractivity: 79.9648 cm^3
• Polarizability: 29.764986 Å^3
• Polar Surface Area: 93.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.1
• LOG S: -1.72
• Polar Surface Area: 93.63 Å^2
• Rotatable Bonds: 3