3-{[({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}phenol

• ChemBase ID: 855338
• Molecular Formular: C23H32N2O2
• Molecular Mass: 368.51238
• Monoisotopic Mass: 368.24637827
• SMILES: N1(CC(CN(Cc2cc(O)ccc2)C)CCC1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1cccc(c1)O)C
• InChI: InChI=1S/C23H32N2O2/c1-24(16-20-5-3-7-22(26)15-20)17-21-6-4-13-25(18-21)14-12-19-8-10-23(27-2)11-9-19/h3,5,7-11,15,21,26H,4,6,12-14,16-18H2,1-2H3
• InChIKey: VYUKPPUFBNSRDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.171902
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3590577
• LogD (pH = 7.4): 1.3184167
• Log P: 3.0890021
• Molar Refractivity: 112.5827 cm^3
• Polarizability: 43.735992 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: 4.0
• LOG S: -3.08
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7