4-(4-chlorophenoxy)-4-(2,5-dihydro-1H-pyrrole-1-carbonyl)piperidine

• ChemBase ID: 693030
• Molecular Formular: C16H19ClN2O2
• Molecular Mass: 306.78726
• Monoisotopic Mass: 306.11350554
• SMILES: C(=O)(C1(Oc2ccc(Cl)cc2)CCNCC1)N1CC=CC1
• Canonical SMILES: O=C(C1(CCNCC1)Oc1ccc(cc1)Cl)N1CC=CC1
• InChI: InChI=1S/C16H19ClN2O2/c17-13-3-5-14(6-4-13)21-16(7-9-18-10-8-16)15(20)19-11-1-2-12-19/h1-6,18H,7-12H2
• InChIKey: WDUIFPRTUMVOJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenoxy)-4-(2,5-dihydro-1H-pyrrole-1-carbonyl)piperidine
• IUPAC Traditional name: 4-(4-chlorophenoxy)-4-(2,5-dihydropyrrole-1-carbonyl)piperidine
• Synonyms: 4-(4-chlorophenoxy)-4-(2,5-dihydro-1H-pyrrol-1-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4215504
• LogD (pH = 7.4): -0.41077763
• Log P: 1.7656081
• Molar Refractivity: 83.572 cm^3
• Polarizability: 32.320892 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.69
• LOG S: -2.88
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3