1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-4-methylpentane-1,2-dione

• ChemBase ID: 705169
• Molecular Formular: C19H28N2O2
• Molecular Mass: 316.43782
• Monoisotopic Mass: 316.21507815
• SMILES: N1(C(=O)C(=O)CC(C)C)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: CC(CC(=O)C(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C19H28N2O2/c1-13(2)10-18(22)19(23)21-9-5-6-17(12-21)20-16-8-7-14(3)15(4)11-16/h7-8,11,13,17,20H,5-6,9-10,12H2,1-4H3
• InChIKey: VECNJSFURDRKOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-4-methylpentane-1,2-dione
• IUPAC Traditional name: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-4-methylpentane-1,2-dione
• Synonyms: 1-{3-[(3,4-dimethylphenyl)amino]-1-piperidinyl}-4-methyl-1-oxo-2-pentanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.793704
• LogD (pH = 7.4): 3.903713
• Log P: 3.9053135
• Molar Refractivity: 94.9582 cm^3
• Polarizability: 35.805515 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.99
• LOG S: -4.58
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4