(3S,4S)-1-[(4-methyl-1H-imidazol-2-yl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase ID: 592974
• Molecular Formular: C14H24N4O
• Molecular Mass: 264.36656
• Monoisotopic Mass: 264.19501141
• SMILES: [C@H]1([C@H](CN(C1)Cc1nc(c[nH]1)C)O)N1CCCCC1
• Canonical SMILES: Cc1c[nH]c(n1)CN1C[C@@H]([C@H](C1)O)N1CCCCC1
• InChI: InChI=1S/C14H24N4O/c1-11-7-15-14(16-11)10-17-8-12(13(19)9-17)18-5-3-2-4-6-18/h7,12-13,19H,2-6,8-10H2,1H3,(H,15,16)/t12-,13-/m0/s1
• InChIKey: AUVASCCGSKUETR-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(4-methyl-1H-imidazol-2-yl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[(4-methyl-1H-imidazol-2-yl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-[(4-methyl-1H-imidazol-2-yl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.787971
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.5386295
• LogD (pH = 7.4): -1.4702553
• Log P: 0.12762702
• Molar Refractivity: 75.2988 cm^3
• Polarizability: 29.535841 Å^3
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.32
• LOG S: -0.39
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 3