(4S)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase ID: 487741
• Molecular Formular: C17H31N3O2
• Molecular Mass: 309.44694
• Monoisotopic Mass: 309.24162725
• SMILES: n1c(c[nH]c1CCCC)CN1CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CC[C@@](C(C1)(C)C)(O)COC
• InChI: InChI=1S/C17H31N3O2/c1-5-6-7-15-18-10-14(19-15)11-20-9-8-17(21,13-22-4)16(2,3)12-20/h10,21H,5-9,11-13H2,1-4H3,(H,18,19)/t17-/m1/s1
• InChIKey: OHCQZEZTOHGPDS-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC Traditional name: (4S)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• Synonyms: (4S)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(methoxymethyl)-3,3-dimethyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.097064
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.106725
• LogD (pH = 7.4): 1.4137987
• Log P: 1.7569103
• Molar Refractivity: 88.7196 cm^3
• Polarizability: 34.95194 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.93
• LOG S: -1.24
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 7