2-methoxy-N-{1-methyl-7-[3-(3-methylbutanoyl)piperidine-1-carbonyl]-2-(pyridin-4-yl)-1H-1,3-benzodiazol-5-yl}acetamide

• ChemBase ID: 597461
• Molecular Formular: C27H33N5O4
• Molecular Mass: 491.58202
• Monoisotopic Mass: 491.25325456
• SMILES: n1(c(nc2c1c(C(=O)N1CC(C(=O)CC(C)C)CCC1)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N1CCCC(C1)C(=O)CC(C)C)C)c1ccncc1
• InChI: InChI=1S/C27H33N5O4/c1-17(2)12-23(33)19-6-5-11-32(15-19)27(35)21-13-20(29-24(34)16-36-4)14-22-25(21)31(3)26(30-22)18-7-9-28-10-8-18/h7-10,13-14,17,19H,5-6,11-12,15-16H2,1-4H3,(H,29,34)
• InChIKey: JVJCQRQZVAJWFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-{1-methyl-7-[3-(3-methylbutanoyl)piperidine-1-carbonyl]-2-(pyridin-4-yl)-1H-1,3-benzodiazol-5-yl}acetamide
• IUPAC Traditional name: 2-methoxy-N-{1-methyl-7-[3-(3-methylbutanoyl)piperidine-1-carbonyl]-2-(pyridin-4-yl)-1,3-benzodiazol-5-yl}acetamide
• Synonyms: 2-methoxy-N-[1-methyl-7-{[3-(3-methylbutanoyl)-1-piperidinyl]carbonyl}-2-(4-pyridinyl)-1H-benzimidazol-5-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.373093
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6077034
• LogD (pH = 7.4): 2.6421697
• Log P: 2.6426263
• Molar Refractivity: 148.5536 cm^3
• Polarizability: 53.78462 Å^3
• Polar Surface Area: 106.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.53
• LOG S: -5.47
• Polar Surface Area: 106.42 Å^2
• Rotatable Bonds: 6