1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 498644
• Molecular Formular: C19H21FN4O2
• Molecular Mass: 356.3940432
• Monoisotopic Mass: 356.16485415
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1CCC(n2cncc2)(C(=O)O)CC1
• Canonical SMILES: Fc1ccc2c(c1)cc(n2C)CN1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C19H21FN4O2/c1-22-16(11-14-10-15(20)2-3-17(14)22)12-23-7-4-19(5-8-23,18(25)26)24-9-6-21-13-24/h2-3,6,9-11,13H,4-5,7-8,12H2,1H3,(H,25,26)
• InChIKey: QLDJPXZMDFCZND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(5-fluoro-1-methylindol-2-yl)methyl]-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.371363
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1564934
• LogD (pH = 7.4): -0.5873813
• Log P: -0.61406285
• Molar Refractivity: 96.1747 cm^3
• Polarizability: 37.55279 Å^3
• Polar Surface Area: 63.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.99
• LOG S: -5.57
• Polar Surface Area: 63.29 Å^2
• Rotatable Bonds: 4