1-{2-hydroxy-3-[4-({[2-(4-hydroxyphenyl)ethyl]amino}methyl)-2-methoxyphenoxy]propyl}piperidin-4-ol

• ChemBase ID: 557272
• Molecular Formular: C24H34N2O5
• Molecular Mass: 430.53716
• Monoisotopic Mass: 430.2467722
• SMILES: N1(CC(COc2c(cc(cc2)CNCCc2ccc(cc2)O)OC)O)CCC(CC1)O
• Canonical SMILES: COc1cc(CNCCc2ccc(cc2)O)ccc1OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C24H34N2O5/c1-30-24-14-19(15-25-11-8-18-2-5-20(27)6-3-18)4-7-23(24)31-17-22(29)16-26-12-9-21(28)10-13-26/h2-7,14,21-22,25,27-29H,8-13,15-17H2,1H3
• InChIKey: MBSOYIQGJJBUQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.3837
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -4.18002
• LogD (pH = 7.4): -1.404771
• Log P: 1.2678648
• Molar Refractivity: 121.2868 cm^3
• Polarizability: 47.461445 Å^3
• Polar Surface Area: 94.42 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 4
• Log P: 0.99
• LOG S: -2.48
• Polar Surface Area: 94.42 Å^2
• Rotatable Bonds: 10