4-{[2-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]methyl}-1-methylpiperidin-4-ol

• ChemBase ID: 475792
• Molecular Formular: C17H19F2N3O3
• Molecular Mass: 351.3478664
• Monoisotopic Mass: 351.13944792
• SMILES: c1(n(CC2(CCN(CC2)C)O)ccn1)c1cc2OC(Oc2cc1)(F)F
• Canonical SMILES: CN1CCC(CC1)(O)Cn1ccnc1c1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C17H19F2N3O3/c1-21-7-4-16(23,5-8-21)11-22-9-6-20-15(22)12-2-3-13-14(10-12)25-17(18,19)24-13/h2-3,6,9-10,23H,4-5,7-8,11H2,1H3
• InChIKey: CPLDGPYJELNJRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]methyl}-1-methylpiperidin-4-ol
• IUPAC Traditional name: 4-{[2-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-1-yl]methyl}-1-methylpiperidin-4-ol
• Synonyms: 4-{[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]methyl}-1-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -1.21866
• LogD (pH = 7.4): 0.98821044
• Log P: 2.3796728
• Molar Refractivity: 94.4809 cm^3
• Polarizability: 33.601936 Å^3
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.249813
• H Acceptors: 5
• H Donor: 1

供应商提供(Chembridge)

• Log P: 2.65
• LOG S: -3.02
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1