4-(4-chlorophenoxy)-N-[1-(pyridin-2-yl)propyl]piperidine-4-carboxamide

• ChemBase ID: 644590
• Molecular Formular: C20H24ClN3O2
• Molecular Mass: 373.87646
• Monoisotopic Mass: 373.1557047
• SMILES: C(=O)(C1(Oc2ccc(Cl)cc2)CCNCC1)NC(c1ncccc1)CC
• Canonical SMILES: CCC(c1ccccn1)NC(=O)C1(CCNCC1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C20H24ClN3O2/c1-2-17(18-5-3-4-12-23-18)24-19(25)20(10-13-22-14-11-20)26-16-8-6-15(21)7-9-16/h3-9,12,17,22H,2,10-11,13-14H2,1H3,(H,24,25)
• InChIKey: VYUJFCNUHJLNIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenoxy)-N-[1-(pyridin-2-yl)propyl]piperidine-4-carboxamide
• IUPAC Traditional name: 4-(4-chlorophenoxy)-N-[1-(pyridin-2-yl)propyl]piperidine-4-carboxamide
• Synonyms: 4-(4-chlorophenoxy)-N-(1-pyridin-2-ylpropyl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.059335
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.33582386
• LogD (pH = 7.4): 0.6893941
• Log P: 2.8658006
• Molar Refractivity: 101.2771 cm^3
• Polarizability: 40.1363 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.41
• LOG S: -2.68
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 6