1-(2H-1,3-benzodioxole-5-carbonyl)-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 400811
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: c1(n(ccn1)CCOC)C1CCN(C(=O)c2cc3c(OCO3)cc2)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N3O4/c1-24-11-10-21-9-6-20-18(21)14-4-7-22(8-5-14)19(23)15-2-3-16-17(12-15)26-13-25-16/h2-3,6,9,12,14H,4-5,7-8,10-11,13H2,1H3
• InChIKey: DGEMMSBEPFSSHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxole-5-carbonyl)-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxole-5-carbonyl)-4-[1-(2-methoxyethyl)imidazol-2-yl]piperidine
• Synonyms: 1-(1,3-benzodioxol-5-ylcarbonyl)-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6730547
• LogD (pH = 7.4): 1.3159697
• Log P: 1.3454691
• Molar Refractivity: 95.8286 cm^3
• Polarizability: 36.68745 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: 0.0
• LOG S: -3.12
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 5