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

• ChemBase ID: 479506
• Molecular Formular: C20H33N3O2
• Molecular Mass: 347.49492
• Monoisotopic Mass: 347.25727731
• SMILES: N1(CC(COc2cc(CN3CCCC3)ccc2)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CN1CCCC1)O
• InChI: InChI=1S/C20H33N3O2/c1-2-21-10-12-23(13-11-21)16-19(24)17-25-20-7-5-6-18(14-20)15-22-8-3-4-9-22/h5-7,14,19,24H,2-4,8-13,15-17H2,1H3
• InChIKey: RSOJNJWMYQHNEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078928
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.1690345
• LogD (pH = 7.4): -0.7844738
• Log P: 1.755006
• Molar Refractivity: 103.3852 cm^3
• Polarizability: 40.533615 Å^3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.43
• LOG S: -0.49
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 7