1-{2-hydroxy-3-[2-methoxy-4-({[2-(3-methoxyphenyl)ethyl]amino}methyl)phenoxy]propyl}piperidin-4-ol

• ChemBase ID: 834174
• Molecular Formular: C25H36N2O5
• Molecular Mass: 444.56374
• Monoisotopic Mass: 444.26242226
• SMILES: N1(CC(COc2c(cc(cc2)CNCCc2cc(OC)ccc2)OC)O)CCC(CC1)O
• Canonical SMILES: COc1cccc(c1)CCNCc1ccc(c(c1)OC)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C25H36N2O5/c1-30-23-5-3-4-19(14-23)8-11-26-16-20-6-7-24(25(15-20)31-2)32-18-22(29)17-27-12-9-21(28)10-13-27/h3-7,14-15,21-22,26,28-29H,8-13,16-18H2,1-2H3
• InChIKey: OICDOIVMMNXDPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-hydroxy-3-[2-methoxy-4-({[2-(3-methoxyphenyl)ethyl]amino}methyl)phenoxy]propyl}piperidin-4-ol
• IUPAC Traditional name: 1-{2-hydroxy-3-[2-methoxy-4-({[2-(3-methoxyphenyl)ethyl]amino}methyl)phenoxy]propyl}piperidin-4-ol
• Synonyms: 1-{2-hydroxy-3-[2-methoxy-4-({[2-(3-methoxyphenyl)ethyl]amino}methyl)phenoxy]propyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.045743
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.031011
• LogD (pH = 7.4): -1.23439
• Log P: 1.7780844
• Molar Refractivity: 125.7691 cm^3
• Polarizability: 49.374657 Å^3
• Polar Surface Area: 83.42 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 1.57
• LOG S: -2.65
• Polar Surface Area: 83.42 Å^2
• Rotatable Bonds: 10