4-(2-methyl-1H-imidazol-1-yl)-1-{[(3-methylphenyl)methyl]carbamoyl}piperidine-4-carboxylic acid

• ChemBase ID: 660338
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(C(=O)NCc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CNC(=O)N1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C19H24N4O3/c1-14-4-3-5-16(12-14)13-21-18(26)22-9-6-19(7-10-22,17(24)25)23-11-8-20-15(23)2/h3-5,8,11-12H,6-7,9-10,13H2,1-2H3,(H,21,26)(H,24,25)
• InChIKey: UCNHRSUUHXKRQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-1H-imidazol-1-yl)-1-{[(3-methylphenyl)methyl]carbamoyl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(2-methylimidazol-1-yl)-1-{[(3-methylphenyl)methyl]carbamoyl}piperidine-4-carboxylic acid
• Synonyms: 1-{[(3-methylbenzyl)amino]carbonyl}-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7091486
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.013536177
• LogD (pH = 7.4): -0.35764632
• Log P: -0.03079834
• Molar Refractivity: 97.4241 cm^3
• Polarizability: 37.147667 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.56
• LOG S: -3.13
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4