5-methyl-2-[1-(1-methyl-1H-imidazole-2-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole

• ChemBase ID: 687235
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c1(C(=O)N2CCC(c3nc4c([nH]3)ccc(c4)C)CC2)n(ccn1)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)C1CCN(CC1)C(=O)c1nccn1C
• InChI: InChI=1S/C18H21N5O/c1-12-3-4-14-15(11-12)21-16(20-14)13-5-8-23(9-6-13)18(24)17-19-7-10-22(17)2/h3-4,7,10-11,13H,5-6,8-9H2,1-2H3,(H,20,21)
• InChIKey: XBAZZEXDDSYNED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-[1-(1-methyl-1H-imidazole-2-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-methyl-2-[1-(1-methylimidazole-2-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• Synonyms: 5-methyl-2-{1-[(1-methyl-1H-imidazol-2-yl)carbonyl]piperidin-4-yl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.025658
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5328085
• LogD (pH = 7.4): 1.9372977
• Log P: 1.9464357
• Molar Refractivity: 92.4471 cm^3
• Polarizability: 35.89546 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.46
• LOG S: -2.81
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 2