1-[4-(azetidin-1-ylmethyl)-2-methoxyphenoxy]-3-(azocan-1-yl)propan-2-ol

• ChemBase ID: 693100
• Molecular Formular: C21H34N2O3
• Molecular Mass: 362.50626
• Monoisotopic Mass: 362.25694296
• SMILES: N1(Cc2cc(c(OCC(CN3CCCCCCC3)O)cc2)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCCCCCC1)O)CN1CCC1
• InChI: InChI=1S/C21H34N2O3/c1-25-21-14-18(15-22-12-7-13-22)8-9-20(21)26-17-19(24)16-23-10-5-3-2-4-6-11-23/h8-9,14,19,24H,2-7,10-13,15-17H2,1H3
• InChIKey: HRHQFUJODADPBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(azetidin-1-ylmethyl)-2-methoxyphenoxy]-3-(azocan-1-yl)propan-2-ol
• IUPAC Traditional name: 1-[4-(azetidin-1-ylmethyl)-2-methoxyphenoxy]-3-(azocan-1-yl)propan-2-ol
• Synonyms: 1-[4-(azetidin-1-ylmethyl)-2-methoxyphenoxy]-3-azocan-1-ylpropan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079112
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8424065
• LogD (pH = 7.4): 0.2026851
• Log P: 2.615548
• Molar Refractivity: 105.7491 cm^3
• Polarizability: 41.51766 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.45
• LOG S: -3.78
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 8