2-(1-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase ID: 711047
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: n1nc(cn1CC1CCN(C2Cc3c(C2)cccc3)CC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H26N4O/c24-10-7-18-14-23(21-20-18)13-15-5-8-22(9-6-15)19-11-16-3-1-2-4-17(16)12-19/h1-4,14-15,19,24H,5-13H2
• InChIKey: RZWHCQQGZBVQJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC Traditional name: 2-(1-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)ethanol
• Synonyms: 2-(1-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.524856
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2476168
• LogD (pH = 7.4): -0.08752351
• Log P: 2.1715617
• Molar Refractivity: 106.928 cm^3
• Polarizability: 36.483707 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.83
• LOG S: -1.28
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 5