1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-4-(morpholin-4-yl)butan-1-one

• ChemBase ID: 473474
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)CCCN2CCOCC2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)CCCN1CCOCC1
• InChI: InChI=1S/C20H28N4O2/c1-15-6-7-16-17(14-15)22-20(21-16)18-4-2-9-24(18)19(25)5-3-8-23-10-12-26-13-11-23/h6-7,14,18H,2-5,8-13H2,1H3,(H,21,22)
• InChIKey: CPZHFMYXILWKQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-4-(morpholin-4-yl)butan-1-one
• IUPAC Traditional name: 1-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-4-(morpholin-4-yl)butan-1-one
• Synonyms: 6-methyl-2-{1-[4-(4-morpholinyl)butanoyl]-2-pyrrolidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.603748
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.029732771
• LogD (pH = 7.4): 1.6173273
• Log P: 1.8308086
• Molar Refractivity: 101.3948 cm^3
• Polarizability: 40.474842 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.47
• LOG S: -3.05
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5