4-({3-[benzyl(methyl)amino]piperidin-1-yl}methyl)-2,6-dimethoxyphenol

• ChemBase ID: 752043
• Molecular Formular: C22H30N2O3
• Molecular Mass: 370.4852
• Monoisotopic Mass: 370.22564283
• SMILES: c1(c(cc(cc1OC)CN1CC(N(Cc2ccccc2)C)CCC1)OC)O
• Canonical SMILES: COc1cc(CN2CCCC(C2)N(Cc2ccccc2)C)cc(c1O)OC
• InChI: InChI=1S/C22H30N2O3/c1-23(14-17-8-5-4-6-9-17)19-10-7-11-24(16-19)15-18-12-20(26-2)22(25)21(13-18)27-3/h4-6,8-9,12-13,19,25H,7,10-11,14-16H2,1-3H3
• InChIKey: XXZVIEBEEKZNFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({3-[benzyl(methyl)amino]piperidin-1-yl}methyl)-2,6-dimethoxyphenol
• IUPAC Traditional name: 4-({3-[benzyl(methyl)amino]piperidin-1-yl}methyl)-2,6-dimethoxyphenol
• Synonyms: 4-({3-[benzyl(methyl)amino]-1-piperidinyl}methyl)-2,6-dimethoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.046947
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.07648404
• LogD (pH = 7.4): 1.5081401
• Log P: 2.7898252
• Molar Refractivity: 109.3509 cm^3
• Polarizability: 42.62468 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.7
• LOG S: -2.0
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 5