1-(4-ethylpiperazin-1-yl)-3-[3-({methyl[2-(pyrrolidin-1-yl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 471661
• Molecular Formular: C23H40N4O2
• Molecular Mass: 404.5893
• Monoisotopic Mass: 404.31512654
• SMILES: N1(CC(COc2cc(CN(CCN3CCCC3)C)ccc2)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CN(CCN1CCCC1)C)O
• InChI: InChI=1S/C23H40N4O2/c1-3-25-13-15-27(16-14-25)19-22(28)20-29-23-8-6-7-21(17-23)18-24(2)11-12-26-9-4-5-10-26/h6-8,17,22,28H,3-5,9-16,18-20H2,1-2H3
• InChIKey: WMSNBYXMMDNYQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethylpiperazin-1-yl)-3-[3-({methyl[2-(pyrrolidin-1-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(4-ethylpiperazin-1-yl)-3-[3-({methyl[2-(pyrrolidin-1-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(4-ethyl-1-piperazinyl)-3-[3-({methyl[2-(1-pyrrolidinyl)ethyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 11
• Lipinski's Rule of Five: true
• Acid pKa: 14.0789385
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.5557704
• LogD (pH = 7.4): -1.3684489
• Log P: 1.7736504
• Molar Refractivity: 121.4043 cm^3
• Polarizability: 47.59135 Å^3
• Polar Surface Area: 42.42 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 10
• H Acceptors: 6
• H Donor: 1
• Log P: 1.89
• LOG S: 0.24
• Polar Surface Area: 42.42 Å^2