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

• ChemBase ID: 794439
• Molecular Formular: C24H34N2O3
• Molecular Mass: 398.53836
• Monoisotopic Mass: 398.25694296
• SMILES: c1(c(cc(cc1)OC)O)CN(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1ccc(cc1O)OC)C
• InChI: InChI=1S/C24H34N2O3/c1-25(18-21-8-11-23(29-3)15-24(21)27)16-20-5-4-13-26(17-20)14-12-19-6-9-22(28-2)10-7-19/h6-11,15,20,27H,4-5,12-14,16-18H2,1-3H3
• InChIKey: BRSWGPNEVYKSIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-{[({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}phenol
• IUPAC Traditional name: 5-methoxy-2-{[({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}phenol
• Synonyms: 5-methoxy-2-{[({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)(methyl)amino]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4988837
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7862836
• LogD (pH = 7.4): 1.228594
• Log P: 2.453808
• Molar Refractivity: 119.0459 cm^3
• Polarizability: 46.233738 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.05
• LOG S: -2.71
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 7