1-(2-hydroxy-3-{4-methoxy-2-[({[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}amino)methyl]phenoxy}propyl)piperidin-4-ol

• ChemBase ID: 608306
• Molecular Formular: C23H35N3O5
• Molecular Mass: 433.5411
• Monoisotopic Mass: 433.25767124
• SMILES: n1c(cc(o1)CNCc1c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC)C(C)C
• Canonical SMILES: COc1ccc(c(c1)CNCc1onc(c1)C(C)C)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C23H35N3O5/c1-16(2)22-11-21(31-25-22)13-24-12-17-10-20(29-3)4-5-23(17)30-15-19(28)14-26-8-6-18(27)7-9-26/h4-5,10-11,16,18-19,24,27-28H,6-9,12-15H2,1-3H3
• InChIKey: CZGDLZMOUZBMPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxy-3-{4-methoxy-2-[({[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}amino)methyl]phenoxy}propyl)piperidin-4-ol
• IUPAC Traditional name: 1-{2-hydroxy-3-[2-({[(3-isopropyl-1,2-oxazol-5-yl)methyl]amino}methyl)-4-methoxyphenoxy]propyl}piperidin-4-ol
• Synonyms: 1-{2-hydroxy-3-[2-({[(3-isopropyl-5-isoxazolyl)methyl]amino}methyl)-4-methoxyphenoxy]propyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.04588
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.7284882
• LogD (pH = 7.4): 0.28744885
• Log P: 1.3065332
• Molar Refractivity: 119.6633 cm^3
• Polarizability: 46.531246 Å^3
• Polar Surface Area: 100.22 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 3
• Log P: 0.24
• LOG S: -2.5
• Polar Surface Area: 100.22 Å^2
• Rotatable Bonds: 9