5-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}(methyl)amino)methyl]-2-methoxyphenol

• ChemBase ID: 648129
• Molecular Formular: C21H27FN2O2
• Molecular Mass: 358.4496832
• Monoisotopic Mass: 358.20565633
• SMILES: N1(Cc2c(F)cccc2)CC(N(Cc2cc(c(cc2)OC)O)C)CCC1
• Canonical SMILES: COc1ccc(cc1O)CN(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C21H27FN2O2/c1-23(13-16-9-10-21(26-2)20(25)12-16)18-7-5-11-24(15-18)14-17-6-3-4-8-19(17)22/h3-4,6,8-10,12,18,25H,5,7,11,13-15H2,1-2H3
• InChIKey: ZAXLLBZMOFFLTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}(methyl)amino)methyl]-2-methoxyphenol
• IUPAC Traditional name: 5-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}(methyl)amino)methyl]-2-methoxyphenol
• Synonyms: 5-{[[1-(2-fluorobenzyl)-3-piperidinyl](methyl)amino]methyl}-2-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.94095
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5979955
• LogD (pH = 7.4): 2.317088
• Log P: 3.4825056
• Molar Refractivity: 103.1041 cm^3
• Polarizability: 39.744232 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.06
• LOG S: -2.12
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 5