1-[5-methoxy-2-({[3-(pyridin-3-yloxy)propyl]amino}methyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase ID: 718405
• Molecular Formular: C23H33N3O4
• Molecular Mass: 415.52582
• Monoisotopic Mass: 415.24710655
• SMILES: c1(c(ccc(c1)OC)CNCCCOc1cnccc1)OCC(CN1CCCC1)O
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCC1)O)CNCCCOc1cccnc1
• InChI: InChI=1S/C23H33N3O4/c1-28-21-8-7-19(15-24-10-5-13-29-22-6-4-9-25-16-22)23(14-21)30-18-20(27)17-26-11-2-3-12-26/h4,6-9,14,16,20,24,27H,2-3,5,10-13,15,17-18H2,1H3
• InChIKey: DCJQZMQRPPYIIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-methoxy-2-({[3-(pyridin-3-yloxy)propyl]amino}methyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-[5-methoxy-2-({[3-(pyridin-3-yloxy)propyl]amino}methyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• Synonyms: 1-[5-methoxy-2-({[3-(3-pyridinyloxy)propyl]amino}methyl)phenoxy]-3-(1-pyrrolidinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079119
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.7101808
• LogD (pH = 7.4): -1.4692227
• Log P: 1.4966961
• Molar Refractivity: 117.0157 cm^3
• Polarizability: 46.092915 Å^3
• Polar Surface Area: 76.08 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.8
• LOG S: -2.2
• Polar Surface Area: 76.08 Å^2
• Rotatable Bonds: 12