1-[3-({2-[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]-1H-imidazol-1-yl}methyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 596153
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: c1(n(c2c(n1)cccc2)CC(C)C)c1n(CC2CN(C(=O)C)CCC2)ccn1
• Canonical SMILES: CC(Cn1c2ccccc2nc1c1nccn1CC1CCCN(C1)C(=O)C)C
• InChI: InChI=1S/C22H29N5O/c1-16(2)13-27-20-9-5-4-8-19(20)24-22(27)21-23-10-12-26(21)15-18-7-6-11-25(14-18)17(3)28/h4-5,8-10,12,16,18H,6-7,11,13-15H2,1-3H3
• InChIKey: VFBSWJUONFTLII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({2-[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]-1H-imidazol-1-yl}methyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[3-({2-[1-(2-methylpropyl)-1,3-benzodiazol-2-yl]imidazol-1-yl}methyl)piperidin-1-yl]ethanone
• Synonyms: 2-{1-[(1-acetylpiperidin-3-yl)methyl]-1H-imidazol-2-yl}-1-isobutyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9232476
• LogD (pH = 7.4): 2.9899294
• Log P: 2.9908624
• Molar Refractivity: 130.9694 cm^3
• Polarizability: 43.561638 Å^3
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.99
• LOG S: -5.37
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 5