{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidin-3-yl}methanol

• ChemBase ID: 429943
• Molecular Formular: C21H23ClFNO3
• Molecular Mass: 391.8636232
• Monoisotopic Mass: 391.1350495
• SMILES: c1(c(cc2c(c1)OCO2)Cl)CN1CC(Cc2c(F)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cc2OCOc2cc1Cl)Cc1ccccc1F
• InChI: InChI=1S/C21H23ClFNO3/c22-17-9-20-19(26-14-27-20)8-16(17)11-24-7-3-6-21(12-24,13-25)10-15-4-1-2-5-18(15)23/h1-2,4-5,8-9,25H,3,6-7,10-14H2
• InChIKey: UPMWRUORZSHUKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidin-3-yl}methanol
• IUPAC Traditional name: {1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidin-3-yl}methanol
• Synonyms: [1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(2-fluorobenzyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 4.13
• LOG S: -2.65
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 2.431329
• LogD (pH = 7.4): 3.9456618
• Log P: 4.175564
• Molar Refractivity: 102.8712 cm^3
• Polarizability: 40.009304 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.060294
• H Acceptors: 4
• H Donor: 1