1-(1H-indole-2-carbonyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 498573
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)N1CCC(n2c(ncc2)C)(C(=O)O)CC1
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)N1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C19H20N4O3/c1-13-20-8-11-23(13)19(18(25)26)6-9-22(10-7-19)17(24)16-12-14-4-2-3-5-15(14)21-16/h2-5,8,11-12,21H,6-7,9-10H2,1H3,(H,25,26)
• InChIKey: JFWLZFIHQJXCNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indole-2-carbonyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(1H-indole-2-carbonyl)-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(1H-indol-2-ylcarbonyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2686591
• LogD (pH = 7.4): -0.61275154
• Log P: -0.28590634
• Molar Refractivity: 95.8314 cm^3
• Polarizability: 37.377335 Å^3
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.707011

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.16
• LOG S: -2.94
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 3