1-[2-(4-cyclopentylphenyl)pyridine-4-carbonyl]-4-methylpiperazine

• ChemBase ID: 503207
• Molecular Formular: C22H27N3O
• Molecular Mass: 349.46928
• Monoisotopic Mass: 349.2154125
• SMILES: C(=O)(N1CCN(CC1)C)c1cc(ncc1)c1ccc(cc1)C1CCCC1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccnc(c1)c1ccc(cc1)C1CCCC1
• InChI: InChI=1S/C22H27N3O/c1-24-12-14-25(15-13-24)22(26)20-10-11-23-21(16-20)19-8-6-18(7-9-19)17-4-2-3-5-17/h6-11,16-17H,2-5,12-15H2,1H3
• InChIKey: WLONPTCQBNDMDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-cyclopentylphenyl)pyridine-4-carbonyl]-4-methylpiperazine
• IUPAC Traditional name: 1-[2-(4-cyclopentylphenyl)pyridine-4-carbonyl]-4-methylpiperazine
• Synonyms: 1-[2-(4-cyclopentylphenyl)isonicotinoyl]-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.315071
• LogD (pH = 7.4): 3.5130749
• Log P: 3.6041818
• Molar Refractivity: 105.1778 cm^3
• Polarizability: 41.66297 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.95
• LOG S: -4.27
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3