1-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 790991
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(n(ccn1)Cc1ccccc1)C1CN(C(=O)CCn2nccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccccc1)CCn1cccn1
• InChI: InChI=1S/C21H25N5O/c27-20(9-14-26-13-5-10-23-26)24-12-4-8-19(17-24)21-22-11-15-25(21)16-18-6-2-1-3-7-18/h1-3,5-7,10-11,13,15,19H,4,8-9,12,14,16-17H2
• InChIKey: CYHQVNOPNKOQHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(1-benzylimidazol-2-yl)piperidin-1-yl]-3-(pyrazol-1-yl)propan-1-one
• Synonyms: 3-(1-benzyl-1H-imidazol-2-yl)-1-[3-(1H-pyrazol-1-yl)propanoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4873848
• LogD (pH = 7.4): 2.1083298
• Log P: 2.134865
• Molar Refractivity: 115.908 cm^3
• Polarizability: 40.109703 Å^3
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.95
• LOG S: -3.52
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 6