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

• ChemBase ID: 516688
• Molecular Formular: C24H26N4OS
• Molecular Mass: 418.55444
• Monoisotopic Mass: 418.18273247
• SMILES: c1(c(nc(c2cscc2)cc1)N1CCCC1)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(nc1N1CCCC1)c1cscc1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C24H26N4OS/c29-24(28-15-13-26(14-16-28)20-6-2-1-3-7-20)21-8-9-22(19-10-17-30-18-19)25-23(21)27-11-4-5-12-27/h1-3,6-10,17-18H,4-5,11-16H2
• InChIKey: RJHLDOSIOUUCID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.68366
• LogD (pH = 7.4): 4.7132344
• Log P: 4.713622
• Molar Refractivity: 123.4746 cm^3
• Polarizability: 47.026226 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: 2
• H Donor: 0
• Log P: 4.36
• LOG S: -6.62
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 4