1-(diethylamino)-3-{5-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy}propan-2-ol

• ChemBase ID: 504267
• Molecular Formular: C21H36N2O3
• Molecular Mass: 364.52214
• Monoisotopic Mass: 364.27259302
• SMILES: N1(C(CCC1)(C)C)Cc1cc(OCC(CN(CC)CC)O)c(cc1)OC
• Canonical SMILES: CCN(CC(COc1cc(ccc1OC)CN1CCCC1(C)C)O)CC
• InChI: InChI=1S/C21H36N2O3/c1-6-22(7-2)15-18(24)16-26-20-13-17(9-10-19(20)25-5)14-23-12-8-11-21(23,3)4/h9-10,13,18,24H,6-8,11-12,14-16H2,1-5H3
• InChIKey: QVRADJXCDLGSMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diethylamino)-3-{5-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy}propan-2-ol
• IUPAC Traditional name: 1-(diethylamino)-3-{5-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy}propan-2-ol
• Synonyms: 1-(diethylamino)-3-{5-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy}propan-2-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.7
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 10
• H Acceptors: 5
• H Donor: 1
• Log P: 3.34

JChem

• Molar Refractivity: 107.6039 cm^3
• Polarizability: 42.24914 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 14.079084
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.7375937
• LogD (pH = 7.4): -0.71886677
• Log P: 2.8041747