(4S)-1-(2-amino-2-methylpropyl)-3,3,4-trimethylpiperidin-4-ol

• ChemBase ID: 746289
• Molecular Formular: C12H26N2O
• Molecular Mass: 214.34764
• Monoisotopic Mass: 214.20451346
• SMILES: C1([C@](CCN(C1)CC(N)(C)C)(O)C)(C)C
• Canonical SMILES: CC(CN1CC[C@](C(C1)(C)C)(C)O)(N)C
• InChI: InChI=1S/C12H26N2O/c1-10(2)8-14(9-11(3,4)13)7-6-12(10,5)15/h15H,6-9,13H2,1-5H3/t12-/m0/s1
• InChIKey: AXYAYMBBBDHLOQ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-1-(2-amino-2-methylpropyl)-3,3,4-trimethylpiperidin-4-ol
• IUPAC Traditional name: (4S)-1-(2-amino-2-methylpropyl)-3,3,4-trimethylpiperidin-4-ol
• Synonyms: (4S)-1-(2-amino-2-methylpropyl)-3,3,4-trimethyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.505602
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.166943
• LogD (pH = 7.4): -1.9083885
• Log P: 0.66064876
• Molar Refractivity: 64.1167 cm^3
• Polarizability: 25.783579 Å^3
• Polar Surface Area: 49.49 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: 1.07
• LOG S: -0.67
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 2