(4S)-3,3,4-trimethyl-1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-4-ol

• ChemBase ID: 515368
• Molecular Formular: C14H22N2O2
• Molecular Mass: 250.33668
• Monoisotopic Mass: 250.16812795
• SMILES: c1(C(=O)N2CC([C@](CC2)(O)C)(C)C)c([nH]cc1)C
• Canonical SMILES: O=C(c1cc[nH]c1C)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C14H22N2O2/c1-10-11(5-7-15-10)12(17)16-8-6-14(4,18)13(2,3)9-16/h5,7,15,18H,6,8-9H2,1-4H3/t14-/m0/s1
• InChIKey: BXQUSPQKVAADAD-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-3,3,4-trimethyl-1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-4-ol
• IUPAC Traditional name: (4S)-3,3,4-trimethyl-1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-4-ol
• Synonyms: (4S*)-3,3,4-trimethyl-1-[(2-methyl-1H-pyrrol-3-yl)carbonyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Polarizability: 27.263983 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.388615
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1209949
• LogD (pH = 7.4): 1.120995
• Log P: 1.120995
• Molar Refractivity: 71.9601 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 1
• H Acceptors: 2
• H Donor: 2
• Log P: 0.56
• LOG S: -1.5