N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-1H-indole-6-carboxamide

• ChemBase ID: 470138
• Molecular Formular: C22H24FN3O
• Molecular Mass: 365.4438632
• Monoisotopic Mass: 365.19034062
• SMILES: C(=O)(N(C1CN(Cc2c(F)cccc2)CCC1)C)c1cc2[nH]ccc2cc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)[nH]cc2)C1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C22H24FN3O/c1-25(22(27)17-9-8-16-10-11-24-21(16)13-17)19-6-4-12-26(15-19)14-18-5-2-3-7-20(18)23/h2-3,5,7-11,13,19,24H,4,6,12,14-15H2,1H3
• InChIKey: KWAKDIPSJFMNOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-1H-indole-6-carboxamide
• IUPAC Traditional name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-1H-indole-6-carboxamide
• Synonyms: N-[1-(2-fluorobenzyl)-3-piperidinyl]-N-methyl-1H-indole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.056158
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8843204
• LogD (pH = 7.4): 3.4493415
• Log P: 3.7213843
• Molar Refractivity: 106.0756 cm^3
• Polarizability: 41.30149 Å^3
• Polar Surface Area: 39.34 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: 4.0
• LOG S: -4.43
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 4