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

• ChemBase ID: 680231
• Molecular Formular: C26H39N3O3
• Molecular Mass: 441.60616
• Monoisotopic Mass: 441.29914212
• SMILES: c1(OCC(CN2CCCCCCC2)O)c(ccc(c1)CNCCCc1cnccc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCCCC1)O)CNCCCc1cccnc1
• InChI: InChI=1S/C26H39N3O3/c1-31-25-12-11-23(19-28-14-8-10-22-9-7-13-27-18-22)17-26(25)32-21-24(30)20-29-15-5-3-2-4-6-16-29/h7,9,11-13,17-18,24,28,30H,2-6,8,10,14-16,19-21H2,1H3
• InChIKey: ZXTCHIXLWPSVSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azocan-1-yl)-3-[2-methoxy-5-({[3-(pyridin-3-yl)propyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(azocan-1-yl)-3-[2-methoxy-5-({[3-(pyridin-3-yl)propyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(1-azocanyl)-3-[2-methoxy-5-({[3-(3-pyridinyl)propyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079124
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.214695
• LogD (pH = 7.4): -0.62788147
• Log P: 3.5840957
• Molar Refractivity: 129.3697 cm^3
• Polarizability: 50.87208 Å^3
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.74
• LOG S: -3.58
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 11