1-(3-{[methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)amino]methyl}phenyl)ethan-1-one

• ChemBase ID: 322895
• Molecular Formular: C25H34N2O
• Molecular Mass: 378.55026
• Monoisotopic Mass: 378.26711372
• SMILES: N1(CC(CN(Cc2cc(C(=O)C)ccc2)C)CCC1)CCc1c(C)cccc1
• Canonical SMILES: CN(Cc1cccc(c1)C(=O)C)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C25H34N2O/c1-20-8-4-5-11-24(20)13-15-27-14-7-10-23(19-27)18-26(3)17-22-9-6-12-25(16-22)21(2)28/h4-6,8-9,11-12,16,23H,7,10,13-15,17-19H2,1-3H3
• InChIKey: MUQCUIXGWFWQEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.060528
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.25562587
• LogD (pH = 7.4): 2.4577553
• Log P: 4.5278096
• Molar Refractivity: 119.5826 cm^3
• Polarizability: 46.15196 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.47
• LOG S: -3.5
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 8