N-{1-benzyl-2-methyl-7-[2-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazol-5-yl}-2-methylpropanamide

• ChemBase ID: 372722
• Molecular Formular: C29H34N6O2
• Molecular Mass: 498.61926
• Monoisotopic Mass: 498.27432436
• SMILES: n1(c2c(C(=O)N3C(c4n(ccn4)C)CCCC3)cc(NC(=O)C(C)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: O=C(C(C)C)Nc1cc2nc(n(c2c(c1)C(=O)N1CCCCC1c1nccn1C)Cc1ccccc1)C
• InChI: InChI=1S/C29H34N6O2/c1-19(2)28(36)32-22-16-23(29(37)34-14-9-8-12-25(34)27-30-13-15-33(27)4)26-24(17-22)31-20(3)35(26)18-21-10-6-5-7-11-21/h5-7,10-11,13,15-17,19,25H,8-9,12,14,18H2,1-4H3,(H,32,36)
• InChIKey: NGONJOWRJWSVDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-benzyl-2-methyl-7-[2-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazol-5-yl}-2-methylpropanamide
• IUPAC Traditional name: N-{1-benzyl-2-methyl-7-[2-(1-methylimidazol-2-yl)piperidine-1-carbonyl]-1,3-benzodiazol-5-yl}-2-methylpropanamide
• Synonyms: N-(1-benzyl-2-methyl-7-{[2-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-1H-benzimidazol-5-yl)-2-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.318532
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.356645
• LogD (pH = 7.4): 4.056716
• Log P: 4.075111
• Molar Refractivity: 145.5331 cm^3
• Polarizability: 55.81053 Å^3
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.11
• LOG S: -6.87
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 5