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

• ChemBase ID: 581195
• Molecular Formular: C24H35N3O4
• Molecular Mass: 429.5524
• Monoisotopic Mass: 429.26275662
• SMILES: c1(OCC(CN2CCCCC2)O)c(ccc(c1)CNCCCOc1cnccc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CNCCCOc1cccnc1
• InChI: InChI=1S/C24H35N3O4/c1-29-23-9-8-20(16-25-11-6-14-30-22-7-5-10-26-17-22)15-24(23)31-19-21(28)18-27-12-3-2-4-13-27/h5,7-10,15,17,21,25,28H,2-4,6,11-14,16,18-19H2,1H3
• InChIKey: CJXMBXBURNVITF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078939
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.2913094
• LogD (pH = 7.4): -1.259154
• Log P: 1.9412647
• Molar Refractivity: 121.6167 cm^3
• Polarizability: 47.93569 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: 3.0
• LOG S: -2.75
• Polar Surface Area: 76.08 Å^2
• Rotatable Bonds: 12