1-[1-(5-chloropyridine-2-carbonyl)-4-phenylpiperidin-4-yl]ethan-1-one

• ChemBase ID: 547348
• Molecular Formular: C19H19ClN2O2
• Molecular Mass: 342.81936
• Monoisotopic Mass: 342.11350554
• SMILES: C1(CCN(C(=O)c2ncc(cc2)Cl)CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: Clc1ccc(nc1)C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C19H19ClN2O2/c1-14(23)19(15-5-3-2-4-6-15)9-11-22(12-10-19)18(24)17-8-7-16(20)13-21-17/h2-8,13H,9-12H2,1H3
• InChIKey: IRXLKDCQVOXLDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(5-chloropyridine-2-carbonyl)-4-phenylpiperidin-4-yl]ethan-1-one
• IUPAC Traditional name: 1-[1-(5-chloropyridine-2-carbonyl)-4-phenylpiperidin-4-yl]ethanone
• Synonyms: 1-{1-[(5-chloro-2-pyridinyl)carbonyl]-4-phenyl-4-piperidinyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.935661
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1360152
• LogD (pH = 7.4): 3.1360152
• Log P: 3.1360152
• Molar Refractivity: 93.7347 cm^3
• Polarizability: 35.98627 Å^3
• Polar Surface Area: 50.27 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: 2.49
• LOG S: -3.83
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 3