2-(2H-1,3-benzodioxol-5-yl)-1-{4-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 659509
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: c1(nnn(c1)C1CCN(C(=O)Cc2cc3c(OCO3)cc2)CC1)C(O)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(O)(C)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H24N4O4/c1-19(2,25)17-11-23(21-20-17)14-5-7-22(8-6-14)18(24)10-13-3-4-15-16(9-13)27-12-26-15/h3-4,9,11,14,25H,5-8,10,12H2,1-2H3
• InChIKey: RWIDJQMDRMOOQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-{4-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1-{4-[4-(2-hydroxypropan-2-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}ethanone
• Synonyms: 2-{1-[1-(1,3-benzodioxol-5-ylacetyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1
• Log P: 1.1
• LOG S: -2.86
• Polar Surface Area: 89.71 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.691056
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0471553
• LogD (pH = 7.4): 1.0471559
• Log P: 1.047156
• Molar Refractivity: 109.0304 cm^3
• Polarizability: 37.88134 Å^3
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 4