(3S,4S)-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase ID: 317310
• Molecular Formular: C14H25N5O
• Molecular Mass: 279.3812
• Monoisotopic Mass: 279.20591045
• SMILES: c1(ncnn1CC)CN1C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: CCn1ncnc1CN1C[C@@H]([C@H](C1)O)N1CCCCC1
• InChI: InChI=1S/C14H25N5O/c1-2-19-14(15-11-16-19)10-17-8-12(13(20)9-17)18-6-4-3-5-7-18/h11-13,20H,2-10H2,1H3/t12-,13-/m0/s1
• InChIKey: RGMPZYDIFSDKSH-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184815
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9432786
• LogD (pH = 7.4): -1.3095369
• Log P: 0.21287525
• Molar Refractivity: 90.5786 cm^3
• Polarizability: 30.491047 Å^3
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.15
• LOG S: -0.36
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 4