1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one

• ChemBase ID: 465990
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(CC(=O)N2CC(Nc3cc(c(cc3)C)C)CCC2)nonc1C
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)C)C)Cc1nonc1C
• InChI: InChI=1S/C18H24N4O2/c1-12-6-7-15(9-13(12)2)19-16-5-4-8-22(11-16)18(23)10-17-14(3)20-24-21-17/h6-7,9,16,19H,4-5,8,10-11H2,1-3H3
• InChIKey: NCCREFDYOVYRJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• Synonyms: N-(3,4-dimethylphenyl)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9707031
• LogD (pH = 7.4): 2.1220582
• Log P: 2.1243758
• Molar Refractivity: 95.1477 cm^3
• Polarizability: 34.85025 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.79
• LOG S: -4.12
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 4