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

• ChemBase ID: 728957
• Molecular Formular: C22H28N6O
• Molecular Mass: 392.49732
• Monoisotopic Mass: 392.23245955
• SMILES: n1n(cc(n1)CN1C[C@H](CC1)O)C1CCN(c2c3c(nc(c2)C)cccc3)CC1
• Canonical SMILES: O[C@H]1CCN(C1)Cc1nnn(c1)C1CCN(CC1)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C22H28N6O/c1-16-12-22(20-4-2-3-5-21(20)23-16)27-10-6-18(7-11-27)28-14-17(24-25-28)13-26-9-8-19(29)15-26/h2-5,12,14,18-19,29H,6-11,13,15H2,1H3/t19-/m0/s1
• InChIKey: UHAMHZGCXMPSMK-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.846586
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5586782
• LogD (pH = 7.4): 0.22510882
• Log P: 1.5081497
• Molar Refractivity: 124.6602 cm^3
• Polarizability: 44.386795 Å^3
• Polar Surface Area: 70.31 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: 1.8
• LOG S: -2.59
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 4