1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 833870
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: c1(C2CN(C(=O)c3cc4c(OCCO4)cc3)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H25N3O4/c1-25-10-9-22-8-6-21-19(22)16-3-2-7-23(14-16)20(24)15-4-5-17-18(13-15)27-12-11-26-17/h4-6,8,13,16H,2-3,7,9-12,14H2,1H3
• InChIKey: FDBLQECGIYFRCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7326731
• LogD (pH = 7.4): 1.3634549
• Log P: 1.3912756
• Molar Refractivity: 100.8651 cm^3
• Polarizability: 38.523956 Å^3
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.56
• LOG S: -3.24
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 5