2-[3-(3-methylphenoxymethyl)piperidin-1-yl]ethan-1-amine

• ChemBase ID: 790988
• Molecular Formular: C15H24N2O
• Molecular Mass: 248.36386
• Monoisotopic Mass: 248.1888634
• SMILES: N1(CC(COc2cc(ccc2)C)CCC1)CCN
• Canonical SMILES: NCCN1CCCC(C1)COc1cccc(c1)C
• InChI: InChI=1S/C15H24N2O/c1-13-4-2-6-15(10-13)18-12-14-5-3-8-17(11-14)9-7-16/h2,4,6,10,14H,3,5,7-9,11-12,16H2,1H3
• InChIKey: WWJYQUSUYWAJCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3-methylphenoxymethyl)piperidin-1-yl]ethan-1-amine
• IUPAC Traditional name: 2-[3-(3-methylphenoxymethyl)piperidin-1-yl]ethanamine
• Synonyms: (2-{3-[(3-methylphenoxy)methyl]piperidin-1-yl}ethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2686627
• LogD (pH = 7.4): -0.10193107
• Log P: 2.0609758
• Molar Refractivity: 75.6825 cm^3
• Polarizability: 29.851084 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.63
• LOG S: -2.25
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 5