3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-(2-methyl-1-benzofuran-5-carbonyl)piperidine

• ChemBase ID: 686872
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: c1(C2CN(C(=O)c3cc4cc(oc4cc3)C)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C21H25N3O3/c1-15-12-18-13-16(5-6-19(18)27-15)21(25)24-8-3-4-17(14-24)20-22-7-9-23(20)10-11-26-2/h5-7,9,12-13,17H,3-4,8,10-11,14H2,1-2H3
• InChIKey: KTQRBDSEDPILMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-(2-methyl-1-benzofuran-5-carbonyl)piperidine
• IUPAC Traditional name: 3-[1-(2-methoxyethyl)imidazol-2-yl]-1-(2-methyl-1-benzofuran-5-carbonyl)piperidine
• Synonyms: 3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-[(2-methyl-1-benzofuran-5-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5782254
• LogD (pH = 7.4): 2.209007
• Log P: 2.2368279
• Molar Refractivity: 103.8985 cm^3
• Polarizability: 40.32135 Å^3
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.55
• LOG S: -3.2
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 5