1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 757899
• Molecular Formular: C19H21FN4O2
• Molecular Mass: 356.3940432
• Monoisotopic Mass: 356.16485415
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1CCC(n2cncc2)(C(=O)O)CC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C19H21FN4O2/c1-13-15-10-14(20)2-3-16(15)22-17(13)11-23-7-4-19(5-8-23,18(25)26)24-9-6-21-12-24/h2-3,6,9-10,12,22H,4-5,7-8,11H2,1H3,(H,25,26)
• InChIKey: IYEGVMMGXREEMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3977888
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.88108987
• LogD (pH = 7.4): -0.32414332
• Log P: -0.3443631
• Molar Refractivity: 96.3192 cm^3
• Polarizability: 37.555996 Å^3
• Polar Surface Area: 74.15 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: 2.05
• LOG S: -5.62
• Polar Surface Area: 74.15 Å^2
• Rotatable Bonds: 4