1-ethyl-4-[6-phenyl-2-(pyrrolidin-1-yl)pyridine-3-carbonyl]piperazine

• ChemBase ID: 573940
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: c1(c(nc(cc1)c1ccccc1)N1CCCC1)C(=O)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1ccc(nc1N1CCCC1)c1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-2-24-14-16-26(17-15-24)22(27)19-10-11-20(18-8-4-3-5-9-18)23-21(19)25-12-6-7-13-25/h3-5,8-11H,2,6-7,12-17H2,1H3
• InChIKey: JTJCXQRPRMNZAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-[6-phenyl-2-(pyrrolidin-1-yl)pyridine-3-carbonyl]piperazine
• IUPAC Traditional name: 1-ethyl-4-[6-phenyl-2-(pyrrolidin-1-yl)pyridine-3-carbonyl]piperazine
• Synonyms: 1-ethyl-4-{[6-phenyl-2-(1-pyrrolidinyl)-3-pyridinyl]carbonyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8482614
• LogD (pH = 7.4): 3.2494872
• Log P: 3.3988678
• Molar Refractivity: 110.6189 cm^3
• Polarizability: 42.86759 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.6
• LOG S: -3.73
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 3