2-[3-({[(1R,2S)-2-hydroxycyclohexyl](methyl)amino}methyl)phenoxy]acetamide

• ChemBase ID: 705285
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: N([C@H]1[C@@H](O)CCCC1)(Cc1cc(OCC(=O)N)ccc1)C
• Canonical SMILES: NC(=O)COc1cccc(c1)CN([C@@H]1CCCC[C@@H]1O)C
• InChI: InChI=1S/C16H24N2O3/c1-18(14-7-2-3-8-15(14)19)10-12-5-4-6-13(9-12)21-11-16(17)20/h4-6,9,14-15,19H,2-3,7-8,10-11H2,1H3,(H2,17,20)/t14-,15+/m1/s1
• InChIKey: DFXMLALYBQXXPU-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({[(1R,2S)-2-hydroxycyclohexyl](methyl)amino}methyl)phenoxy]acetamide
• IUPAC Traditional name: 2-[3-({[(1R,2S)-2-hydroxycyclohexyl](methyl)amino}methyl)phenoxy]acetamide
• Synonyms: 2-(3-{[[(1R*,2S*)-2-hydroxycyclohexyl](methyl)amino]methyl}phenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.548083
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1621099
• LogD (pH = 7.4): -0.71393794
• Log P: 1.1523789
• Molar Refractivity: 81.3464 cm^3
• Polarizability: 32.04289 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.06
• LOG S: -2.24
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 6