4-(1-butyl-1H-imidazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidine

• ChemBase ID: 775320
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: C1(C(=O)N2CCC(c3n(ccn3)CCCC)CC2)Oc2c(OC1)cccc2
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C21H27N3O3/c1-2-3-11-23-14-10-22-20(23)16-8-12-24(13-9-16)21(25)19-15-26-17-6-4-5-7-18(17)27-19/h4-7,10,14,16,19H,2-3,8-9,11-13,15H2,1H3
• InChIKey: MHPPMWXKFLIWIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-butyl-1H-imidazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidine
• IUPAC Traditional name: 4-(1-butylimidazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidine
• Synonyms: 4-(1-butyl-1H-imidazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.689421
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9571663
• LogD (pH = 7.4): 2.6079378
• Log P: 2.6385994
• Molar Refractivity: 102.4229 cm^3
• Polarizability: 39.863964 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: 2.76
• LOG S: -4.25
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5