2-{3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carbonyl}pyridine

• ChemBase ID: 415602
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: N1(C(=O)c2ncccc2)CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)c1ccccn1)C
• InChI: InChI=1S/C21H24N2O3/c1-15(2)26-18-9-5-7-16(13-18)20(24)17-8-6-12-23(14-17)21(25)19-10-3-4-11-22-19/h3-5,7,9-11,13,15,17H,6,8,12,14H2,1-2H3
• InChIKey: KGFSUDAWJFFURI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carbonyl}pyridine
• IUPAC Traditional name: 2-[3-(3-isopropoxybenzoyl)piperidine-1-carbonyl]pyridine
• Synonyms: (3-isopropoxyphenyl)[1-(2-pyridinylcarbonyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.241796
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0383694
• LogD (pH = 7.4): 3.038385
• Log P: 3.038385
• Molar Refractivity: 100.0765 cm^3
• Polarizability: 38.43502 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.91
• LOG S: -4.09
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 4