3-(1-butyl-1H-imidazol-2-yl)-1-(2,3-dimethoxybenzoyl)piperidine

• ChemBase ID: 684638
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: C(=O)(c1c(c(OC)ccc1)OC)N1CC(c2n(ccn2)CCCC)CCC1
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)c1cccc(c1OC)OC
• InChI: InChI=1S/C21H29N3O3/c1-4-5-12-23-14-11-22-20(23)16-8-7-13-24(15-16)21(25)17-9-6-10-18(26-2)19(17)27-3/h6,9-11,14,16H,4-5,7-8,12-13,15H2,1-3H3
• InChIKey: HTWCGVNHDBTLSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-butyl-1H-imidazol-2-yl)-1-(2,3-dimethoxybenzoyl)piperidine
• IUPAC Traditional name: 3-(1-butylimidazol-2-yl)-1-(2,3-dimethoxybenzoyl)piperidine
• Synonyms: 3-(1-butyl-1H-imidazol-2-yl)-1-(2,3-dimethoxybenzoyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2659433
• LogD (pH = 7.4): 2.9047577
• Log P: 2.933675
• Molar Refractivity: 105.6642 cm^3
• Polarizability: 40.37473 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.97
• LOG S: -4.45
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 7