(3R,4S)-1-(5-ethyl-1H-pyrrole-2-carbonyl)-3,4-dimethylpiperidin-4-ol

• ChemBase ID: 520551
• Molecular Formular: C14H22N2O2
• Molecular Mass: 250.33668
• Monoisotopic Mass: 250.16812795
• SMILES: N1(C(=O)c2[nH]c(cc2)CC)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: CCc1ccc([nH]1)C(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C14H22N2O2/c1-4-11-5-6-12(15-11)13(17)16-8-7-14(3,18)10(2)9-16/h5-6,10,15,18H,4,7-9H2,1-3H3/t10-,14+/m1/s1
• InChIKey: XKABBJYLSOUHHL-YGRLFVJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-(5-ethyl-1H-pyrrole-2-carbonyl)-3,4-dimethylpiperidin-4-ol
• IUPAC Traditional name: (3R,4S)-1-(5-ethyl-1H-pyrrole-2-carbonyl)-3,4-dimethylpiperidin-4-ol
• Synonyms: (3R*,4S*)-1-[(5-ethyl-1H-pyrrol-2-yl)carbonyl]-3,4-dimethylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.808115
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0711669
• LogD (pH = 7.4): 1.0711669
• Log P: 1.071167
• Molar Refractivity: 72.0187 cm^3
• Polarizability: 27.263094 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: 0.18
• LOG S: -2.49
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 2