1-[2-({[(5-ethylpyridin-2-yl)methyl](methyl)amino}methyl)-5-methoxyphenoxy]-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase ID: 317762
• Molecular Formular: C24H35N3O3
• Molecular Mass: 413.553
• Monoisotopic Mass: 413.267842
• SMILES: c1(c(cc(cc1)OC)OCC(CN1CCCC1)O)CN(Cc1ncc(cc1)CC)C
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCC1)O)CN(Cc1ccc(cn1)CC)C
• InChI: InChI=1S/C24H35N3O3/c1-4-19-7-9-21(25-14-19)16-26(2)15-20-8-10-23(29-3)13-24(20)30-18-22(28)17-27-11-5-6-12-27/h7-10,13-14,22,28H,4-6,11-12,15-18H2,1-3H3
• InChIKey: ALLRAZNMFPGXIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[(5-ethylpyridin-2-yl)methyl](methyl)amino}methyl)-5-methoxyphenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-[2-({[(5-ethylpyridin-2-yl)methyl](methyl)amino}methyl)-5-methoxyphenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• Synonyms: 1-(2-{[[(5-ethyl-2-pyridinyl)methyl](methyl)amino]methyl}-5-methoxyphenoxy)-3-(1-pyrrolidinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079117
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.216816
• LogD (pH = 7.4): 1.38651
• Log P: 2.9396698
• Molar Refractivity: 120.6254 cm^3
• Polarizability: 47.180046 Å^3
• Polar Surface Area: 58.06 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.2
• LOG S: -2.52
• Polar Surface Area: 58.06 Å^2
• Rotatable Bonds: 9