4-(4-chlorophenoxy)-1-(1-methyl-1H-pyrrole-2-carbonyl)piperidine

• ChemBase ID: 856882
• Molecular Formular: C17H19ClN2O2
• Molecular Mass: 318.79796
• Monoisotopic Mass: 318.11350554
• SMILES: C(=O)(c1n(ccc1)C)N1CCC(CC1)Oc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)OC1CCN(CC1)C(=O)c1cccn1C
• InChI: InChI=1S/C17H19ClN2O2/c1-19-10-2-3-16(19)17(21)20-11-8-15(9-12-20)22-14-6-4-13(18)5-7-14/h2-7,10,15H,8-9,11-12H2,1H3
• InChIKey: ITCCQPRIIRYDIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenoxy)-1-(1-methyl-1H-pyrrole-2-carbonyl)piperidine
• IUPAC Traditional name: 4-(4-chlorophenoxy)-1-(1-methylpyrrole-2-carbonyl)piperidine
• Synonyms: 4-(4-chlorophenoxy)-1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]piperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 0
• Log P: 1.93
• LOG S: -3.17
• Polar Surface Area: 34.47 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7510552
• LogD (pH = 7.4): 2.7510555
• Log P: 2.7510555
• Molar Refractivity: 87.2518 cm^3
• Polarizability: 33.253418 Å^3
• Polar Surface Area: 34.47 Å^2
• Rotatable Bonds: 3