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

• ChemBase ID: 631479
• Molecular Formular: C22H34N4O4
• Molecular Mass: 418.52976
• Monoisotopic Mass: 418.25800559
• SMILES: n1n(ccc1)CCCNCc1cc(c(OCC(CN2CCC(CC2)O)O)cc1)OC
• Canonical SMILES: COc1cc(CNCCCn2cccn2)ccc1OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C22H34N4O4/c1-29-22-14-18(15-23-8-2-10-26-11-3-9-24-26)4-5-21(22)30-17-20(28)16-25-12-6-19(27)7-13-25/h3-5,9,11,14,19-20,23,27-28H,2,6-8,10,12-13,15-17H2,1H3
• InChIKey: XGKUEZDAKQOQAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.045741
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -5.5901675
• LogD (pH = 7.4): -2.751414
• Log P: 0.21216196
• Molar Refractivity: 127.7961 cm^3
• Polarizability: 45.511497 Å^3
• Polar Surface Area: 92.01 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 3
• Log P: 0.16
• LOG S: -2.27
• Polar Surface Area: 92.01 Å^2
• Rotatable Bonds: 11