4-({[(3-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]amino}methyl)hepta-1,6-dien-4-ol

• ChemBase ID: 424110
• Molecular Formular: C25H40N2O3
• Molecular Mass: 416.5967
• Monoisotopic Mass: 416.30389315
• SMILES: N(CC(COc1cc(CNCC(O)(CC=C)CC=C)ccc1)O)(C1CCCCC1)C
• Canonical SMILES: C=CCC(CC=C)(CNCc1cccc(c1)OCC(CN(C1CCCCC1)C)O)O
• InChI: InChI=1S/C25H40N2O3/c1-4-14-25(29,15-5-2)20-26-17-21-10-9-13-24(16-21)30-19-23(28)18-27(3)22-11-7-6-8-12-22/h4-5,9-10,13,16,22-23,26,28-29H,1-2,6-8,11-12,14-15,17-20H2,3H3
• InChIKey: XIMQAVUPQGTNFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(3-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]amino}methyl)hepta-1,6-dien-4-ol
• IUPAC Traditional name: 4-({[(3-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]amino}methyl)hepta-1,6-dien-4-ol
• Synonyms: 4-{[(3-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}benzyl)amino]methyl}-1,6-heptadien-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.870888
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.7027142
• LogD (pH = 7.4): -0.47233963
• Log P: 3.8947594
• Molar Refractivity: 124.4525 cm^3
• Polarizability: 49.090813 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 4.0
• LOG S: -3.13
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 14