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

• ChemBase ID: 690277
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: n1n(cc(n1)CCCO)C1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: OCCCc1nnn(c1)C1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H26N4O/c24-11-3-6-17-14-23(21-20-17)18-7-9-22(10-8-18)19-12-15-4-1-2-5-16(15)13-19/h1-2,4-5,14,18-19,24H,3,6-13H2
• InChIKey: BKGVLBFNYULDJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.960429
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3436713
• LogD (pH = 7.4): 0.04854578
• Log P: 1.9996221
• Molar Refractivity: 106.865 cm^3
• Polarizability: 36.484436 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: 0.59
• LOG S: -1.08
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 5