1-(3-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}piperidin-1-yl)ethan-1-one

• ChemBase ID: 834397
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: C(=O)(C1CN(C(=O)C)CCC1)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C17H27N5O2/c1-14(23)22-6-3-4-15(12-22)17(24)21-10-8-20(9-11-21)13-16-18-5-7-19(16)2/h5,7,15H,3-4,6,8-13H2,1-2H3
• InChIKey: OUACITLZUXGJLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-{4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl}piperidin-1-yl)ethanone
• Synonyms: 1-[(1-acetyl-3-piperidinyl)carbonyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

CALCULATED PROPERTIES

JChem

• Log P: -0.96354336
• Molar Refractivity: 91.944 cm^3
• Polarizability: 35.350403 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5664608
• LogD (pH = 7.4): -0.98446995

供应商提供(Chembridge)

• Log P: -0.2
• LOG S: -2.77
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0