3-(1H-imidazol-1-yl)-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]butan-1-one

• ChemBase ID: 385593
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)CC(n2cncc2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc2c([nH]1)cccc2C)CC(n1cncc1)C
• InChI: InChI=1S/C20H25N5O/c1-14-4-3-5-17-19(14)23-20(22-17)16-6-9-24(10-7-16)18(26)12-15(2)25-11-8-21-13-25/h3-5,8,11,13,15-16H,6-7,9-10,12H2,1-2H3,(H,22,23)
• InChIKey: DQXCIJNXUWTJBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-yl)-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]butan-1-one
• IUPAC Traditional name: 3-(imidazol-1-yl)-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]butan-1-one
• Synonyms: 2-{1-[3-(1H-imidazol-1-yl)butanoyl]-4-piperidinyl}-4-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.265125
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1581573
• LogD (pH = 7.4): 1.9709395
• Log P: 2.0428789
• Molar Refractivity: 100.9165 cm^3
• Polarizability: 39.872883 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.21
• LOG S: -3.65
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4