1-[cyclohexyl(methyl)amino]-3-(3-{[methyl(prop-2-en-1-yl)amino]methyl}phenoxy)propan-2-ol

• ChemBase ID: 617959
• Molecular Formular: C21H34N2O2
• Molecular Mass: 346.50686
• Monoisotopic Mass: 346.26202834
• SMILES: N(CC(COc1cc(CN(CC=C)C)ccc1)O)(C1CCCCC1)C
• Canonical SMILES: C=CCN(Cc1cccc(c1)OCC(CN(C1CCCCC1)C)O)C
• InChI: InChI=1S/C21H34N2O2/c1-4-13-22(2)15-18-9-8-12-21(14-18)25-17-20(24)16-23(3)19-10-6-5-7-11-19/h4,8-9,12,14,19-20,24H,1,5-7,10-11,13,15-17H2,2-3H3
• InChIKey: USLGSIDOVTVDGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[cyclohexyl(methyl)amino]-3-(3-{[methyl(prop-2-en-1-yl)amino]methyl}phenoxy)propan-2-ol
• IUPAC Traditional name: 1-[cyclohexyl(methyl)amino]-3-(3-{[methyl(prop-2-en-1-yl)amino]methyl}phenoxy)propan-2-ol
• Synonyms: 1-(3-{[allyl(methyl)amino]methyl}phenoxy)-3-[cyclohexyl(methyl)amino]propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07961
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5350988
• LogD (pH = 7.4): 0.3289261
• Log P: 3.6758013
• Molar Refractivity: 105.2224 cm^3
• Polarizability: 41.35247 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.26
• LOG S: -4.36
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 10