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

• ChemBase ID: 481883
• Molecular Formular: C21H27N3O4
• Molecular Mass: 385.45678
• Monoisotopic Mass: 385.20015636
• SMILES: c1(n(ccn1)CCOC)C1CCN(C(=O)CCc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H27N3O4/c1-26-13-12-24-11-8-22-21(24)17-6-9-23(10-7-17)20(25)5-3-16-2-4-18-19(14-16)28-15-27-18/h2,4,8,11,14,17H,3,5-7,9-10,12-13,15H2,1H3
• InChIKey: MJNYPHVAZUGTHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0977888
• LogD (pH = 7.4): 1.7407038
• Log P: 1.7702032
• Molar Refractivity: 104.481 cm^3
• Polarizability: 40.56873 Å^3
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.97
• LOG S: -3.69
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 7