N-(3,4-dimethylphenyl)-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide

• ChemBase ID: 516578
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: C(=O)(N1CCC(c2n(ccn2)CCOC)CC1)Nc1cc(c(cc1)C)C
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H28N4O2/c1-15-4-5-18(14-16(15)2)22-20(25)24-9-6-17(7-10-24)19-21-8-11-23(19)12-13-26-3/h4-5,8,11,14,17H,6-7,9-10,12-13H2,1-3H3,(H,22,25)
• InChIKey: VDXRTNRGBUVWOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethylphenyl)-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(3,4-dimethylphenyl)-4-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carboxamide
• Synonyms: N-(3,4-dimethylphenyl)-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.804035
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1301887
• LogD (pH = 7.4): 2.7731035
• Log P: 2.802603
• Molar Refractivity: 104.6054 cm^3
• Polarizability: 39.053665 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.98
• LOG S: -3.49
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5