3-(2,4-dimethoxybenzoyl)-1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidine

• ChemBase ID: 562643
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c1(C(=O)C2CN(Cc3nc([nH]c3)C)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C1CCCN(C1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C19H25N3O3/c1-13-20-10-15(21-13)12-22-8-4-5-14(11-22)19(23)17-7-6-16(24-2)9-18(17)25-3/h6-7,9-10,14H,4-5,8,11-12H2,1-3H3,(H,20,21)
• InChIKey: IUJCELFOUXHHSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dimethoxybenzoyl)-1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidine
• IUPAC Traditional name: 3-(2,4-dimethoxybenzoyl)-1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidine
• Synonyms: (2,4-dimethoxyphenyl){1-[(2-methyl-1H-imidazol-4-yl)methyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441864
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2473385
• LogD (pH = 7.4): 1.4999478
• Log P: 1.6686238
• Molar Refractivity: 96.4454 cm^3
• Polarizability: 37.27799 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.48
• LOG S: -2.64
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 4