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

• ChemBase ID: 415556
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)CCc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C(C)C)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H27N3O3/c1-15(2)24-12-9-22-21(24)17-7-10-23(11-8-17)20(25)6-4-16-3-5-18-19(13-16)27-14-26-18/h3,5,9,12-13,15,17H,4,6-8,10-11,14H2,1-2H3
• InChIKey: HBSBUVKPNIPSBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9216298
• LogD (pH = 7.4): 2.5614963
• Log P: 2.5905616
• Molar Refractivity: 102.6049 cm^3
• Polarizability: 39.859047 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.83
• LOG S: -4.31
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5