1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 434950
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: c1(n(ccn1)CCOC)C1CCN(CC2Oc3c(OC2)cccc3)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H27N3O3/c1-24-13-12-23-11-8-21-20(23)16-6-9-22(10-7-16)14-17-15-25-18-4-2-3-5-19(18)26-17/h2-5,8,11,16-17H,6-7,9-10,12-15H2,1H3
• InChIKey: UHOOZXFFJWSXEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2608511
• LogD (pH = 7.4): 1.0451304
• Log P: 2.0157874
• Molar Refractivity: 99.8366 cm^3
• Polarizability: 38.952442 Å^3
• Polar Surface Area: 48.75 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: 2.06
• LOG S: -2.56
• Polar Surface Area: 48.75 Å^2
• Rotatable Bonds: 6