N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,3,5-trimethyl-1H-indole-2-carboxamide

• ChemBase ID: 414787
• Molecular Formular: C26H32FN3O
• Molecular Mass: 421.5501832
• Monoisotopic Mass: 421.25294088
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N(CC1CN(CCc2c(F)cccc2)CCC1)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N(CC1CCCN(C1)CCc1ccccc1F)C
• InChI: InChI=1S/C26H32FN3O/c1-18-10-11-24-22(15-18)19(2)25(28-24)26(31)29(3)16-20-7-6-13-30(17-20)14-12-21-8-4-5-9-23(21)27/h4-5,8-11,15,20,28H,6-7,12-14,16-17H2,1-3H3
• InChIKey: HFHNPHMZHOPCMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,3,5-trimethyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,3,5-trimethyl-1H-indole-2-carboxamide
• Synonyms: N-({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N,3,5-trimethyl-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.753864
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9820229
• LogD (pH = 7.4): 3.6897576
• Log P: 5.001644
• Molar Refractivity: 125.7305 cm^3
• Polarizability: 48.45169 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.75
• LOG S: -6.25
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 6