1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase ID: 635923
• Molecular Formular: C21H22ClN3O3
• Molecular Mass: 399.87068
• Monoisotopic Mass: 399.13496926
• SMILES: c1(c(c2c(o1)c(cc(c2)C)Cl)C)C(=O)N1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: Cc1cc(Cl)c2c(c1)c(C)c(o2)C(=O)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C21H22ClN3O3/c1-12-9-15-13(2)18(28-19(15)16(22)10-12)21(27)25-7-4-5-14(11-25)17(26)20-23-6-8-24(20)3/h6,8-10,14H,4-5,7,11H2,1-3H3
• InChIKey: LPLIRWMUWULAHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC Traditional name: 1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)-3-(1-methylimidazole-2-carbonyl)piperidine
• Synonyms: {1-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)carbonyl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 107.9093 cm^3
• Polarizability: 41.54043 Å^3
• Polar Surface Area: 68.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.688865
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4310672
• LogD (pH = 7.4): 3.4470499
• Log P: 3.4472582

供应商提供(Chembridge)

• Polar Surface Area: 68.34 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0
• Log P: 3.89
• LOG S: -5.45