1-acetyl-N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 612011
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: [nH]1c(c(c2c1ccc(C#N)c2)CCNC(=O)C1CN(C(=O)C)CCC1)C
• Canonical SMILES: N#Cc1ccc2c(c1)c(CCNC(=O)C1CCCN(C1)C(=O)C)c([nH]2)C
• InChI: InChI=1S/C20H24N4O2/c1-13-17(18-10-15(11-21)5-6-19(18)23-13)7-8-22-20(26)16-4-3-9-24(12-16)14(2)25/h5-6,10,16,23H,3-4,7-9,12H2,1-2H3,(H,22,26)
• InChIKey: OCAFXNNDAJBQEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-acetyl-N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]piperidine-3-carboxamide
• Synonyms: 1-acetyl-N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.854803
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2303691
• LogD (pH = 7.4): 1.2303692
• Log P: 1.2303692
• Molar Refractivity: 100.5315 cm^3
• Polarizability: 39.224426 Å^3
• Polar Surface Area: 88.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.77
• LOG S: -3.55
• Polar Surface Area: 88.99 Å^2
• Rotatable Bonds: 4