1-({2-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl}methyl)azetidin-3-ol

• ChemBase ID: 500016
• Molecular Formular: C21H34N2O4
• Molecular Mass: 378.50566
• Monoisotopic Mass: 378.25185758
• SMILES: N1(Cc2c(cc(cc2)OC)OCC(CN2CCCCCCC2)O)CC(C1)O
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCCCCC1)O)CN1CC(C1)O
• InChI: InChI=1S/C21H34N2O4/c1-26-20-8-7-17(12-23-13-18(24)14-23)21(11-20)27-16-19(25)15-22-9-5-3-2-4-6-10-22/h7-8,11,18-19,24-25H,2-6,9-10,12-16H2,1H3
• InChIKey: OUTVZUHRMOHQOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({2-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl}methyl)azetidin-3-ol
• IUPAC Traditional name: 1-({2-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl}methyl)azetidin-3-ol
• Synonyms: 1-[2-(3-azocan-1-yl-2-hydroxypropoxy)-4-methoxybenzyl]azetidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.00246
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9110069
• LogD (pH = 7.4): -0.12346667
• Log P: 1.9252532
• Molar Refractivity: 106.8462 cm^3
• Polarizability: 42.13501 Å^3
• Polar Surface Area: 65.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.68
• LOG S: -3.24
• Polar Surface Area: 65.4 Å^2
• Rotatable Bonds: 8