(3R)-1-[(1-{[1-(thiophene-3-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol

• ChemBase ID: 427170
• Molecular Formular: C18H25N5O2S
• Molecular Mass: 375.4884
• Monoisotopic Mass: 375.17289607
• SMILES: n1nc(cn1CC1CCN(C(=O)c2cscc2)CC1)CN1C[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CCN(C1)Cc1nnn(c1)CC1CCN(CC1)C(=O)c1cscc1
• InChI: InChI=1S/C18H25N5O2S/c24-17-3-5-21(12-17)10-16-11-23(20-19-16)9-14-1-6-22(7-2-14)18(25)15-4-8-26-13-15/h4,8,11,13-14,17,24H,1-3,5-7,9-10,12H2/t17-/m1/s1
• InChIKey: ZXEAOLSLGGHBTE-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-1-[(1-{[1-(thiophene-3-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol
• IUPAC Traditional name: (3R)-1-[(1-{[1-(thiophene-3-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol
• Synonyms: (3R)-1-[(1-{[1-(3-thienylcarbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.846585
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.717553
• LogD (pH = 7.4): 0.5419172
• Log P: 0.65011615
• Molar Refractivity: 112.5144 cm^3
• Polarizability: 38.267883 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.44
• LOG S: -2.87
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 5