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

• ChemBase ID: 599084
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: c1(CN2CC(N(Cc3ccccc3)C)CCC2)c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1)N(Cc1ccccc1)C)O
• InChI: InChI=1S/C21H28N2O2/c1-22(14-17-7-4-3-5-8-17)19-9-6-12-23(16-19)15-18-13-20(25-2)10-11-21(18)24/h3-5,7-8,10-11,13,19,24H,6,9,12,14-16H2,1-2H3
• InChIKey: UAJUBANLYREQBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.852724
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.0968059
• LogD (pH = 7.4): 1.5055753
• Log P: 2.6993043
• Molar Refractivity: 102.8877 cm^3
• Polarizability: 40.12124 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: 4.12
• LOG S: -1.89
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 5