1-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase ID: 836311
• Molecular Formular: C18H24F2N2O3
• Molecular Mass: 354.3915664
• Monoisotopic Mass: 354.17549908
• SMILES: C1(Oc2c(O1)ccc(c2)CN1CC(CN2CCCC2)(O)CCC1)(F)F
• Canonical SMILES: OC1(CCCN(C1)Cc1ccc2c(c1)OC(O2)(F)F)CN1CCCC1
• InChI: InChI=1S/C18H24F2N2O3/c19-18(20)24-15-5-4-14(10-16(15)25-18)11-22-9-3-6-17(23,13-22)12-21-7-1-2-8-21/h4-5,10,23H,1-3,6-9,11-13H2
• InChIKey: CRWYZUOIQJONLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC Traditional name: 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• Synonyms: 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.041078
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4743532
• LogD (pH = 7.4): 0.47796935
• Log P: 3.0542936
• Molar Refractivity: 87.3907 cm^3
• Polarizability: 34.743282 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.55
• LOG S: -3.81
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 4