1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase ID: 704864
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: n1(c(ncc1)C1CCN(C(=O)CN(Cc2ccncc2)C)CC1)CC1CCC1
• Canonical SMILES: CN(CC(=O)N1CCC(CC1)c1nccn1CC1CCC1)Cc1ccncc1
• InChI: InChI=1S/C22H31N5O/c1-25(15-19-5-9-23-10-6-19)17-21(28)26-12-7-20(8-13-26)22-24-11-14-27(22)16-18-3-2-4-18/h5-6,9-11,14,18,20H,2-4,7-8,12-13,15-17H2,1H3
• InChIKey: KBYKFJXACUIGKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC Traditional name: 1-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• Synonyms: (2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)methyl(pyridin-4-ylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5133803
• LogD (pH = 7.4): 1.3989992
• Log P: 1.5384818
• Molar Refractivity: 110.7754 cm^3
• Polarizability: 42.811638 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.91
• LOG S: -2.31
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 7