(1R,2S)-1-{2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-1H-imidazol-1-yl}-2,3-dihydro-1H-inden-2-ol

• ChemBase ID: 765809
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: n1(c(c2nnn(c2)C2CCNCC2)ncc1)[C@H]1[C@H](Cc2c1cccc2)O
• Canonical SMILES: O[C@H]1Cc2c([C@H]1n1ccnc1c1nnn(c1)C1CCNCC1)cccc2
• InChI: InChI=1S/C19H22N6O/c26-17-11-13-3-1-2-4-15(13)18(17)24-10-9-21-19(24)16-12-25(23-22-16)14-5-7-20-8-6-14/h1-4,9-10,12,14,17-18,20,26H,5-8,11H2/t17-,18+/m0/s1
• InChIKey: LYILTQYSYQAQGL-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-1-{2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-1H-imidazol-1-yl}-2,3-dihydro-1H-inden-2-ol
• IUPAC Traditional name: (1R,2S)-1-{2-[1-(piperidin-4-yl)-1,2,3-triazol-4-yl]imidazol-1-yl}-2,3-dihydro-1H-inden-2-ol
• Synonyms: (1R,2S)-1-[2-(1-piperidin-4-yl-1H-1,2,3-triazol-4-yl)-1H-imidazol-1-yl]indan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2801695
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9055247
• LogD (pH = 7.4): -1.2355427
• Log P: 1.3736086
• Molar Refractivity: 119.6108 cm^3
• Polarizability: 38.12848 Å^3
• Polar Surface Area: 80.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.13
• LOG S: -2.17
• Polar Surface Area: 80.79 Å^2
• Rotatable Bonds: 3