4-({4-[2-(2H-1,3-benzodioxol-5-yl)-5-fluoro-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}methyl)phenol

• ChemBase ID: 571051
• Molecular Formular: C26H24FN3O3
• Molecular Mass: 445.4854632
• Monoisotopic Mass: 445.18016986
• SMILES: c1(nc2c(n1C1CCN(CC1)Cc1ccc(cc1)O)ccc(c2)F)c1cc2c(OCO2)cc1
• Canonical SMILES: Oc1ccc(cc1)CN1CCC(CC1)n1c(nc2c1ccc(c2)F)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H24FN3O3/c27-19-4-7-23-22(14-19)28-26(18-3-8-24-25(13-18)33-16-32-24)30(23)20-9-11-29(12-10-20)15-17-1-5-21(31)6-2-17/h1-8,13-14,20,31H,9-12,15-16H2
• InChIKey: YXNBNOVMMVXIEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-[2-(2H-1,3-benzodioxol-5-yl)-5-fluoro-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}methyl)phenol
• IUPAC Traditional name: 4-({4-[2-(2H-1,3-benzodioxol-5-yl)-5-fluoro-1,3-benzodiazol-1-yl]piperidin-1-yl}methyl)phenol
• Synonyms: 4-({4-[2-(1,3-benzodioxol-5-yl)-5-fluoro-1H-benzimidazol-1-yl]-1-piperidinyl}methyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.611262
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4476135
• LogD (pH = 7.4): 3.169011
• Log P: 4.324658
• Molar Refractivity: 132.9947 cm^3
• Polarizability: 48.98198 Å^3
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.65
• LOG S: -4.71
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 4