4-{[({3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl}methyl)amino]methyl}hepta-1,6-dien-4-ol

• ChemBase ID: 461877
• Molecular Formular: C26H42N2O4
• Molecular Mass: 446.62268
• Monoisotopic Mass: 446.31445783
• SMILES: c1(OCC(CN2CCCCCCC2)O)c(ccc(c1)CNCC(O)(CC=C)CC=C)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCCCC1)O)CNCC(CC=C)(CC=C)O
• InChI: InChI=1S/C26H42N2O4/c1-4-13-26(30,14-5-2)21-27-18-22-11-12-24(31-3)25(17-22)32-20-23(29)19-28-15-9-7-6-8-10-16-28/h4-5,11-12,17,23,27,29-30H,1-2,6-10,13-16,18-21H2,3H3
• InChIKey: NQJXBDLOLHBSJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[({3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl}methyl)amino]methyl}hepta-1,6-dien-4-ol
• IUPAC Traditional name: 4-{[({3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl}methyl)amino]methyl}hepta-1,6-dien-4-ol
• Synonyms: 4-[({3-[3-(1-azocanyl)-2-hydroxypropoxy]-4-methoxybenzyl}amino)methyl]-1,6-heptadien-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.870562
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.8209407
• LogD (pH = 7.4): -0.2531684
• Log P: 3.677321
• Molar Refractivity: 131.2455 cm^3
• Polarizability: 51.596355 Å^3
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 4.03
• LOG S: -3.04
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 13