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

• ChemBase ID: 366073
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: n1n(ccc1)CCCNCc1cc(OCC(CN2CCOCC2)O)ccc1
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CNCCCn1cccn1
• InChI: InChI=1S/C20H30N4O3/c25-19(16-23-10-12-26-13-11-23)17-27-20-5-1-4-18(14-20)15-21-6-2-8-24-9-3-7-22-24/h1,3-5,7,9,14,19,21,25H,2,6,8,10-13,15-17H2
• InChIKey: HOTAIJNERDNKFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(morpholin-4-yl)-3-[3-({[3-(1H-pyrazol-1-yl)propyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(morpholin-4-yl)-3-[3-({[3-(pyrazol-1-yl)propyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(4-morpholinyl)-3-[3-({[3-(1H-pyrazol-1-yl)propyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078816
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.5032432
• LogD (pH = 7.4): -1.4170496
• Log P: 0.8332732
• Molar Refractivity: 116.6831 cm^3
• Polarizability: 41.217472 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.29
• LOG S: -1.74
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 11