1-{3-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenoxy}-3-(4-ethylpiperazin-1-yl)propan-2-ol

• ChemBase ID: 744483
• Molecular Formular: C22H37N3O2
• Molecular Mass: 375.54808
• Monoisotopic Mass: 375.28857744
• SMILES: N1(C(CCC1)(C)C)Cc1cc(OCC(CN2CCN(CC2)CC)O)ccc1
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CN1CCCC1(C)C)O
• InChI: InChI=1S/C22H37N3O2/c1-4-23-11-13-24(14-12-23)17-20(26)18-27-21-8-5-7-19(15-21)16-25-10-6-9-22(25,2)3/h5,7-8,15,20,26H,4,6,9-14,16-18H2,1-3H3
• InChIKey: XSCAVYHDARWPDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenoxy}-3-(4-ethylpiperazin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-{3-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenoxy}-3-(4-ethylpiperazin-1-yl)propan-2-ol
• Synonyms: 1-{3-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenoxy}-3-(4-ethylpiperazin-1-yl)propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078937
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.6816878
• LogD (pH = 7.4): -0.6318817
• Log P: 2.4521575
• Molar Refractivity: 112.4422 cm^3
• Polarizability: 44.22258 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: 2.69
• LOG S: -3.23
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 8