4-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide

• ChemBase ID: 438007
• Molecular Formular: C21H24FN5O
• Molecular Mass: 381.4465632
• Monoisotopic Mass: 381.19648863
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1CC(C(=O)NCc2ncccc2)NCC1
• Canonical SMILES: O=C(C1NCCN(C1)Cc1[nH]c2c(c1C)cc(cc2)F)NCc1ccccn1
• InChI: InChI=1S/C21H24FN5O/c1-14-17-10-15(22)5-6-18(17)26-19(14)12-27-9-8-24-20(13-27)21(28)25-11-16-4-2-3-7-23-16/h2-7,10,20,24,26H,8-9,11-13H2,1H3,(H,25,28)
• InChIKey: DUSSZOFCEPVCPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• IUPAC Traditional name: 4-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• Synonyms: 4-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-N-(2-pyridinylmethyl)-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.313705
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.91533816
• LogD (pH = 7.4): 0.8574387
• Log P: 1.7485462
• Molar Refractivity: 106.06 cm^3
• Polarizability: 42.056892 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.23
• LOG S: -1.73
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 5