1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}ethan-1-one

• ChemBase ID: 478261
• Molecular Formular: C15H22N2O
• Molecular Mass: 246.34798
• Monoisotopic Mass: 246.17321333
• SMILES: N1(C(=O)C)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: CC(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C15H22N2O/c1-11-6-7-14(9-12(11)2)16-15-5-4-8-17(10-15)13(3)18/h6-7,9,15-16H,4-5,8,10H2,1-3H3
• InChIKey: VDHPZNOLJJSDHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}ethanone
• Synonyms: 1-acetyl-N-(3,4-dimethylphenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.029256
• LogD (pH = 7.4): 2.181634
• Log P: 2.1839702
• Molar Refractivity: 75.8357 cm^3
• Polarizability: 28.369509 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 2.31
• LOG S: -3.08
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2