1-[4-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase ID: 655579
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: n1(CC(=O)N2CCC(c3n(ccn3)Cc3ccccc3)CC2)nccc1C
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccccc1)Cn1nccc1C
• InChI: InChI=1S/C21H25N5O/c1-17-7-10-23-26(17)16-20(27)24-12-8-19(9-13-24)21-22-11-14-25(21)15-18-5-3-2-4-6-18/h2-7,10-11,14,19H,8-9,12-13,15-16H2,1H3
• InChIKey: FJGZTIJYEPWDML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(1-benzylimidazol-2-yl)piperidin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
• Synonyms: 4-(1-benzyl-1H-imidazol-2-yl)-1-[(5-methyl-1H-pyrazol-1-yl)acetyl]piperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.2
• LOG S: -3.73
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 0
• LogD (pH = 5.5): 1.2799028
• LogD (pH = 7.4): 1.9133646
• Log P: 1.9415061
• Molar Refractivity: 116.5123 cm^3
• Polarizability: 40.03038 Å^3
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3