1-(morpholin-4-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propan-2-ol

• ChemBase ID: 344224
• Molecular Formular: C18H28N2O3
• Molecular Mass: 320.42652
• Monoisotopic Mass: 320.20999277
• SMILES: N1(Cc2cc(OCC(CN3CCOCC3)O)ccc2)CCCC1
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C18H28N2O3/c21-17(14-20-8-10-22-11-9-20)15-23-18-5-3-4-16(12-18)13-19-6-1-2-7-19/h3-5,12,17,21H,1-2,6-11,13-15H2
• InChIKey: NOFOPXAFEDLPBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(morpholin-4-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(morpholin-4-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propan-2-ol
• Synonyms: 1-(4-morpholinyl)-3-[3-(1-pyrrolidinylmethyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078805
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9926605
• LogD (pH = 7.4): -0.29664996
• Log P: 1.332578
• Molar Refractivity: 91.661 cm^3
• Polarizability: 36.005558 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.79
• LOG S: -0.62
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 7