1-(2,6-dimethylpyridine-4-carbonyl)-3-phenylpiperazine

• ChemBase ID: 771171
• Molecular Formular: C18H21N3O
• Molecular Mass: 295.37884
• Monoisotopic Mass: 295.16846231
• SMILES: N1(C(=O)c2cc(nc(c2)C)C)CC(NCC1)c1ccccc1
• Canonical SMILES: Cc1nc(C)cc(c1)C(=O)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C18H21N3O/c1-13-10-16(11-14(2)20-13)18(22)21-9-8-19-17(12-21)15-6-4-3-5-7-15/h3-7,10-11,17,19H,8-9,12H2,1-2H3
• InChIKey: PVLACVZMUSQFTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dimethylpyridine-4-carbonyl)-3-phenylpiperazine
• IUPAC Traditional name: 1-(2,6-dimethylpyridine-4-carbonyl)-3-phenylpiperazine
• Synonyms: 1-(2,6-dimethylisonicotinoyl)-3-phenylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2140019
• LogD (pH = 7.4): 1.3472592
• Log P: 1.564618
• Molar Refractivity: 86.9941 cm^3
• Polarizability: 33.55264 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.13
• LOG S: -2.32
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2