2-(2,3-dimethylphenoxy)-1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 613993
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: c1(C2CN(C(=O)COc3c(c(ccc3)C)C)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)COc1cccc(c1C)C
• InChI: InChI=1S/C21H29N3O3/c1-16-6-4-8-19(17(16)2)27-15-20(25)24-10-5-7-18(14-24)21-22-9-11-23(21)12-13-26-3/h4,6,8-9,11,18H,5,7,10,12-15H2,1-3H3
• InChIKey: TWRLELQYIBWDEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dimethylphenoxy)-1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(2,3-dimethylphenoxy)-1-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• Synonyms: 1-[(2,3-dimethylphenoxy)acetyl]-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.579649
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9091105
• LogD (pH = 7.4): 2.539894
• Log P: 2.5677152
• Molar Refractivity: 105.2817 cm^3
• Polarizability: 40.45221 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: 2.2
• LOG S: -3.79
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 7