2-methoxy-5-({methyl[1-(2-phenylethyl)piperidin-3-yl]amino}methyl)phenol

• ChemBase ID: 343184
• Molecular Formular: C22H30N2O2
• Molecular Mass: 354.4858
• Monoisotopic Mass: 354.23072821
• SMILES: N1(CC(N(Cc2cc(c(cc2)OC)O)C)CCC1)CCc1ccccc1
• Canonical SMILES: COc1ccc(cc1O)CN(C1CCCN(C1)CCc1ccccc1)C
• InChI: InChI=1S/C22H30N2O2/c1-23(16-19-10-11-22(26-2)21(25)15-19)20-9-6-13-24(17-20)14-12-18-7-4-3-5-8-18/h3-5,7-8,10-11,15,20,25H,6,9,12-14,16-17H2,1-2H3
• InChIKey: WASJSOHWBOCRGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-({methyl[1-(2-phenylethyl)piperidin-3-yl]amino}methyl)phenol
• IUPAC Traditional name: 2-methoxy-5-({methyl[1-(2-phenylethyl)piperidin-3-yl]amino}methyl)phenol
• Synonyms: 2-methoxy-5-({methyl[1-(2-phenylethyl)-3-piperidinyl]amino}methyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.081333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.32670102
• LogD (pH = 7.4): 1.8428228
• Log P: 3.4305017
• Molar Refractivity: 107.6427 cm^3
• Polarizability: 41.892696 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.14
• LOG S: -2.48
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 6