N-{1-benzyl-7-[4-(methoxymethyl)piperidine-1-carbonyl]-2-methyl-1H-1,3-benzodiazol-5-yl}-2-methylpropanamide

• ChemBase ID: 406468
• Molecular Formular: C27H34N4O3
• Molecular Mass: 462.58386
• Monoisotopic Mass: 462.26309097
• SMILES: n1(c2c(C(=O)N3CCC(CC3)COC)cc(NC(=O)C(C)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: COCC1CCN(CC1)C(=O)c1cc(NC(=O)C(C)C)cc2c1n(Cc1ccccc1)c(n2)C
• InChI: InChI=1S/C27H34N4O3/c1-18(2)26(32)29-22-14-23(27(33)30-12-10-21(11-13-30)17-34-4)25-24(15-22)28-19(3)31(25)16-20-8-6-5-7-9-20/h5-9,14-15,18,21H,10-13,16-17H2,1-4H3,(H,29,32)
• InChIKey: QUPVQMUBFWRYBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-benzyl-7-[4-(methoxymethyl)piperidine-1-carbonyl]-2-methyl-1H-1,3-benzodiazol-5-yl}-2-methylpropanamide
• IUPAC Traditional name: N-{1-benzyl-7-[4-(methoxymethyl)piperidine-1-carbonyl]-2-methyl-1,3-benzodiazol-5-yl}-2-methylpropanamide
• Synonyms: N-(1-benzyl-7-{[4-(methoxymethyl)-1-piperidinyl]carbonyl}-2-methyl-1H-benzimidazol-5-yl)-2-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.318776
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3168218
• LogD (pH = 7.4): 3.528156
• Log P: 3.5317297
• Molar Refractivity: 135.1482 cm^3
• Polarizability: 52.017857 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.19
• LOG S: -6.34
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5