1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-(3-methoxybenzoyl)piperidine

• ChemBase ID: 465756
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(n(ccn1)CC)CN1CC(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1nccn1CC
• InChI: InChI=1S/C19H25N3O2/c1-3-22-11-9-20-18(22)14-21-10-5-7-16(13-21)19(23)15-6-4-8-17(12-15)24-2/h4,6,8-9,11-12,16H,3,5,7,10,13-14H2,1-2H3
• InChIKey: MDGAMAUXOWESMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-(3-methoxybenzoyl)piperidine
• IUPAC Traditional name: 1-[(1-ethylimidazol-2-yl)methyl]-3-(3-methoxybenzoyl)piperidine
• Synonyms: {1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-piperidinyl}(3-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.348152
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1180725
• LogD (pH = 7.4): 2.1912405
• Log P: 2.275409
• Molar Refractivity: 95.036 cm^3
• Polarizability: 36.59405 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.73
• LOG S: -2.24
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4