4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-[3-(1H-pyrazol-1-yl)benzoyl]piperidine

• ChemBase ID: 530465
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(n(ccn1)CCOC)C1CCN(C(=O)c2cc(n3nccc3)ccc2)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H25N5O2/c1-28-15-14-24-13-9-22-20(24)17-6-11-25(12-7-17)21(27)18-4-2-5-19(16-18)26-10-3-8-23-26/h2-5,8-10,13,16-17H,6-7,11-12,14-15H2,1H3
• InChIKey: YMHRAMRTKQYWPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-[3-(1H-pyrazol-1-yl)benzoyl]piperidine
• IUPAC Traditional name: 4-[1-(2-methoxyethyl)imidazol-2-yl]-1-[3-(pyrazol-1-yl)benzoyl]piperidine
• Synonyms: 4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-[3-(1H-pyrazol-1-yl)benzoyl]piperidine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 108.4234 cm^3
• Polarizability: 41.260056 Å^3
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1355827
• LogD (pH = 7.4): 1.7785541
• Log P: 1.8080542

供应商提供(Chembridge)

• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0
• Log P: 0.49
• LOG S: -2.38