1-[4-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(pyrazin-2-yl)ethan-1-one

• ChemBase ID: 337493
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cc2nccnc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccccc1)Cc1cnccn1
• InChI: InChI=1S/C21H23N5O/c27-20(14-19-15-22-8-9-23-19)25-11-6-18(7-12-25)21-24-10-13-26(21)16-17-4-2-1-3-5-17/h1-5,8-10,13,15,18H,6-7,11-12,14,16H2
• InChIKey: YTFZRGHKBNURMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(pyrazin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(1-benzylimidazol-2-yl)piperidin-1-yl]-2-(pyrazin-2-yl)ethanone
• Synonyms: 2-{2-[4-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7630712
• LogD (pH = 7.4): 1.3962177
• Log P: 1.4243551
• Molar Refractivity: 102.9964 cm^3
• Polarizability: 39.66516 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.86
• LOG S: -2.57
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5