2-(4-acetylphenoxy)-1-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}ethan-1-one

• ChemBase ID: 507749
• Molecular Formular: C24H30N2O3
• Molecular Mass: 394.5066
• Monoisotopic Mass: 394.22564283
• SMILES: N1(C(=O)COc2ccc(C(=O)C)cc2)CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)COc1ccc(cc1)C(=O)C)CCc1ccccc1
• InChI: InChI=1S/C24H30N2O3/c1-19(27)21-10-12-23(13-11-21)29-18-24(28)26-15-6-9-22(17-26)25(2)16-14-20-7-4-3-5-8-20/h3-5,7-8,10-13,22H,6,9,14-18H2,1-2H3
• InChIKey: GKACJCHHYVWVIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetylphenoxy)-1-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(4-acetylphenoxy)-1-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}ethanone
• Synonyms: 1-[4-(2-{3-[methyl(2-phenylethyl)amino]-1-piperidinyl}-2-oxoethoxy)phenyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.091633
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.19974808
• LogD (pH = 7.4): 1.4046826
• Log P: 2.9889584
• Molar Refractivity: 115.2221 cm^3
• Polarizability: 44.68126 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.07
• LOG S: -2.67
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 8