1-(5-chloropyridin-2-yl)-4-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperazine

• ChemBase ID: 425002
• Molecular Formular: C19H22ClN5O
• Molecular Mass: 371.86388
• Monoisotopic Mass: 371.15128803
• SMILES: C(=O)(N1CCCC1)c1cc(N2CCN(c3ncc(cc3)Cl)CC2)ncc1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)c1nccc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H22ClN5O/c20-16-3-4-17(22-14-16)23-9-11-24(12-10-23)18-13-15(5-6-21-18)19(26)25-7-1-2-8-25/h3-6,13-14H,1-2,7-12H2
• InChIKey: OKNLWDZMJQKBRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloropyridin-2-yl)-4-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperazine
• IUPAC Traditional name: 1-(5-chloropyridin-2-yl)-4-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperazine
• Synonyms: 1-(5-chloro-2-pyridinyl)-4-[4-(1-pyrrolidinylcarbonyl)-2-pyridinyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7955415
• LogD (pH = 7.4): 2.8797977
• Log P: 2.8809342
• Molar Refractivity: 104.566 cm^3
• Polarizability: 38.406536 Å^3
• Polar Surface Area: 52.57 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: 1.47
• LOG S: -3.17
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3