4-(4-chlorophenoxy)-N-[2-(1H-imidazol-1-yl)ethyl]piperidine-4-carboxamide

• ChemBase ID: 400792
• Molecular Formular: C17H21ClN4O2
• Molecular Mass: 348.82724
• Monoisotopic Mass: 348.13530361
• SMILES: C1(C(=O)NCCn2cncc2)(Oc2ccc(Cl)cc2)CCNCC1
• Canonical SMILES: Clc1ccc(cc1)OC1(CCNCC1)C(=O)NCCn1cncc1
• InChI: InChI=1S/C17H21ClN4O2/c18-14-1-3-15(4-2-14)24-17(5-7-19-8-6-17)16(23)21-10-12-22-11-9-20-13-22/h1-4,9,11,13,19H,5-8,10,12H2,(H,21,23)
• InChIKey: YOBJTQPKGBJKKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenoxy)-N-[2-(1H-imidazol-1-yl)ethyl]piperidine-4-carboxamide
• IUPAC Traditional name: 4-(4-chlorophenoxy)-N-[2-(imidazol-1-yl)ethyl]piperidine-4-carboxamide
• Synonyms: 4-(4-chlorophenoxy)-N-[2-(1H-imidazol-1-yl)ethyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1806755
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6257143
• LogD (pH = 7.4): -1.1506138
• Log P: 1.0931683
• Molar Refractivity: 92.2662 cm^3
• Polarizability: 36.033176 Å^3
• Polar Surface Area: 68.18 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: 1.35
• LOG S: -2.9
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 6