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

• ChemBase ID: 509591
• Molecular Formular: C22H30N2O2
• Molecular Mass: 354.4858
• Monoisotopic Mass: 354.23072821
• SMILES: N1(CC(N(CCc2ccccc2)C)CCC1)Cc1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)CN1CCCC(C1)N(CCc1ccccc1)C
• InChI: InChI=1S/C22H30N2O2/c1-23(14-12-18-7-4-3-5-8-18)20-9-6-13-24(17-20)16-19-10-11-22(26-2)21(25)15-19/h3-5,7-8,10-11,15,20,25H,6,9,12-14,16-17H2,1-2H3
• InChIKey: LGJJOGVULOYWJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.066542
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4528531
• LogD (pH = 7.4): 1.7303741
• Log P: 3.42302
• 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: -2.59
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 6