7-fluoro-3-methyl-2-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-indole

• ChemBase ID: 706211
• Molecular Formular: C21H25FN4O
• Molecular Mass: 368.4478032
• Monoisotopic Mass: 368.20123966
• SMILES: c1(C(=O)N2C(CCn3c(ncc3)C)CCCC2)[nH]c2c(c1C)cccc2F
• Canonical SMILES: O=C(c1[nH]c2c(c1C)cccc2F)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C21H25FN4O/c1-14-17-7-5-8-18(22)20(17)24-19(14)21(27)26-11-4-3-6-16(26)9-12-25-13-10-23-15(25)2/h5,7-8,10,13,16,24H,3-4,6,9,11-12H2,1-2H3
• InChIKey: ABKGCKBVJVMLED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-3-methyl-2-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-indole
• IUPAC Traditional name: 7-fluoro-3-methyl-2-{2-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-indole
• Synonyms: 7-fluoro-3-methyl-2-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.827501
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.933339
• LogD (pH = 7.4): 2.7012508
• Log P: 2.9462092
• Molar Refractivity: 104.2102 cm^3
• Polarizability: 40.124138 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.41
• LOG S: -3.09
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4