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

• ChemBase ID: 398407
• Molecular Formular: C24H34N2O2
• Molecular Mass: 382.53896
• Monoisotopic Mass: 382.26202834
• SMILES: N1(CC(CN(Cc2cc(c(cc2)OC)O)C)CCC1)CCc1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1O)CN(CC1CCCN(C1)CCc1ccccc1C)C
• InChI: InChI=1S/C24H34N2O2/c1-19-7-4-5-9-22(19)12-14-26-13-6-8-21(18-26)17-25(2)16-20-10-11-24(28-3)23(27)15-20/h4-5,7,9-11,15,21,27H,6,8,12-14,16-18H2,1-3H3
• InChIKey: BCOQJVFTNLTTLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.5734005
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8224945
• LogD (pH = 7.4): 1.6846156
• Log P: 3.826921
• Molar Refractivity: 117.6239 cm^3
• Polarizability: 45.504402 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.21
• LOG S: -3.32
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7