1-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase ID: 701840
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(n(ccn1)Cc1ccccc1)C1CN(C(=O)Cn2nccc2C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccccc1)Cn1nccc1C
• InChI: InChI=1S/C21H25N5O/c1-17-9-10-23-26(17)16-20(27)24-12-5-8-19(15-24)21-22-11-13-25(21)14-18-6-3-2-4-7-18/h2-4,6-7,9-11,13,19H,5,8,12,14-16H2,1H3
• InChIKey: OGSHZPVLDZTNCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(1-benzylimidazol-2-yl)piperidin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
• Synonyms: 3-(1-benzyl-1H-imidazol-2-yl)-1-[(5-methyl-1H-pyrazol-1-yl)acetyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4497457
• LogD (pH = 7.4): 2.070876
• Log P: 2.0974135
• Molar Refractivity: 116.3583 cm^3
• Polarizability: 40.03029 Å^3
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.25
• LOG S: -3.77
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 5