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

• ChemBase ID: 478804
• Molecular Formular: C22H31N5O2
• Molecular Mass: 397.51384
• Monoisotopic Mass: 397.24777526
• SMILES: n1nc(cn1CC1CCN(C(=O)c2c(cc(cc2)C)C)CC1)CN1C[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CCN(C1)Cc1nnn(c1)CC1CCN(CC1)C(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C22H31N5O2/c1-16-3-4-21(17(2)11-16)22(29)26-9-5-18(6-10-26)12-27-14-19(23-24-27)13-25-8-7-20(28)15-25/h3-4,11,14,18,20,28H,5-10,12-13,15H2,1-2H3/t20-/m1/s1
• InChIKey: IIVXXEZWARWCRW-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-1-[(1-{[1-(2,4-dimethylbenzoyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol
• IUPAC Traditional name: (3R)-1-[(1-{[1-(2,4-dimethylbenzoyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol
• Synonyms: (3R)-1-[(1-{[1-(2,4-dimethylbenzoyl)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): 0.5288477
• LogD (pH = 7.4): 1.788318
• Log P: 1.8965169
• Molar Refractivity: 125.491 cm^3
• Polarizability: 43.08409 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: 0.78
• LOG S: -2.76
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 5