2-(2H-1,3-benzodioxol-5-yl)-1-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 619518
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: c1(n(ccn1)CCOC)C1CCN(C(=O)Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H25N3O4/c1-25-11-10-23-9-6-21-20(23)16-4-7-22(8-5-16)19(24)13-15-2-3-17-18(12-15)27-14-26-17/h2-3,6,9,12,16H,4-5,7-8,10-11,13-14H2,1H3
• InChIKey: GNDZEMUPIJWPPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• Synonyms: 1-(1,3-benzodioxol-5-ylacetyl)-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6532202
• LogD (pH = 7.4): 1.2961352
• Log P: 1.3256345
• Molar Refractivity: 99.88 cm^3
• Polarizability: 38.731747 Å^3
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.45
• LOG S: -3.15
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 6