5-fluoro-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1H-indole-2-carboxamide

• ChemBase ID: 622655
• Molecular Formular: C23H26FN3O
• Molecular Mass: 379.4704432
• Monoisotopic Mass: 379.20599069
• SMILES: c1(C(=O)N(C2CN(CCc3ccccc3)CCC2)C)[nH]c2c(c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)C(=O)N(C1CCCN(C1)CCc1ccccc1)C
• InChI: InChI=1S/C23H26FN3O/c1-26(23(28)22-15-18-14-19(24)9-10-21(18)25-22)20-8-5-12-27(16-20)13-11-17-6-3-2-4-7-17/h2-4,6-7,9-10,14-15,20,25H,5,8,11-13,16H2,1H3
• InChIKey: WIUSSBJJGYJQRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1H-indole-2-carboxamide
• IUPAC Traditional name: 5-fluoro-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1H-indole-2-carboxamide
• Synonyms: 5-fluoro-N-methyl-N-[1-(2-phenylethyl)-3-piperidinyl]-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.400021
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.045305
• LogD (pH = 7.4): 2.794547
• Log P: 3.9300466
• Molar Refractivity: 110.7081 cm^3
• Polarizability: 43.076687 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.4
• LOG S: -5.19
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 5