N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-3-(1-methylpiperidin-3-yl)propanamide

• ChemBase ID: 658535
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: [nH]1c(c(c2c1ccc(C#N)c2)CCNC(=O)CCC1CN(CCC1)C)C
• Canonical SMILES: N#Cc1ccc2c(c1)c(CCNC(=O)CCC1CCCN(C1)C)c([nH]2)C
• InChI: InChI=1S/C21H28N4O/c1-15-18(19-12-17(13-22)5-7-20(19)24-15)9-10-23-21(26)8-6-16-4-3-11-25(2)14-16/h5,7,12,16,24H,3-4,6,8-11,14H2,1-2H3,(H,23,26)
• InChIKey: PLKAAHVASIUMIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-3-(1-methylpiperidin-3-yl)propanamide
• IUPAC Traditional name: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-3-(1-methylpiperidin-3-yl)propanamide
• Synonyms: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-3-(1-methyl-3-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.117696
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6849892
• LogD (pH = 7.4): 0.86407447
• Log P: 2.5586913
• Molar Refractivity: 105.5134 cm^3
• Polarizability: 41.411804 Å^3
• Polar Surface Area: 71.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.95
• LOG S: -4.55
• Polar Surface Area: 71.92 Å^2
• Rotatable Bonds: 6