(4S)-1-(1H-imidazol-4-ylmethyl)-3,3,4-trimethylpiperidin-4-ol

• ChemBase ID: 480521
• Molecular Formular: C12H21N3O
• Molecular Mass: 223.31464
• Monoisotopic Mass: 223.16846231
• SMILES: C1([C@](CCN(C1)Cc1nc[nH]c1)(O)C)(C)C
• Canonical SMILES: C[C@]1(O)CCN(CC1(C)C)Cc1c[nH]cn1
• InChI: InChI=1S/C12H21N3O/c1-11(2)8-15(5-4-12(11,3)16)7-10-6-13-9-14-10/h6,9,16H,4-5,7-8H2,1-3H3,(H,13,14)/t12-/m0/s1
• InChIKey: SFHJUNYXLHGGSV-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-1-(1H-imidazol-4-ylmethyl)-3,3,4-trimethylpiperidin-4-ol
• IUPAC Traditional name: (4S)-1-(1H-imidazol-4-ylmethyl)-3,3,4-trimethylpiperidin-4-ol
• Synonyms: (4S)-1-(1H-imidazol-4-ylmethyl)-3,3,4-trimethyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.897793
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5743077
• LogD (pH = 7.4): -0.02416383
• Log P: 0.44795585
• Molar Refractivity: 64.1551 cm^3
• Polarizability: 25.129114 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.1
• LOG S: 0.09
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 2