1-{2-hydroxy-3-[3-({[3-(1H-pyrazol-1-yl)propyl]amino}methyl)phenoxy]propyl}piperidin-4-ol

• ChemBase ID: 373528
• Molecular Formular: C21H32N4O3
• Molecular Mass: 388.50378
• Monoisotopic Mass: 388.2474409
• SMILES: n1n(ccc1)CCCNCc1cc(OCC(CN2CCC(CC2)O)O)ccc1
• Canonical SMILES: OC(CN1CCC(CC1)O)COc1cccc(c1)CNCCCn1cccn1
• InChI: InChI=1S/C21H32N4O3/c26-19-6-12-24(13-7-19)16-20(27)17-28-21-5-1-4-18(14-21)15-22-8-2-10-25-11-3-9-23-25/h1,3-5,9,11,14,19-20,22,26-27H,2,6-8,10,12-13,15-17H2
• InChIKey: ICFLEZZIPCTMNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.045915
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.522353
• LogD (pH = 7.4): -2.7454932
• Log P: 0.36983323
• Molar Refractivity: 121.3329 cm^3
• Polarizability: 42.985718 Å^3
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 0.29
• LOG S: -2.28
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 11