1-acetyl-N-[3-(1H-indol-2-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 622124
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CN(C(=O)C)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C22H23N3O2/c1-15(26)25-11-5-8-18(14-25)22(27)23-19-9-4-7-16(12-19)21-13-17-6-2-3-10-20(17)24-21/h2-4,6-7,9-10,12-13,18,24H,5,8,11,14H2,1H3,(H,23,27)
• InChIKey: DGTQDQUXRPZHJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.760926
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7463722
• LogD (pH = 7.4): 2.7463722
• Log P: 2.7463722
• Molar Refractivity: 106.8647 cm^3
• Polarizability: 42.934853 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.08
• LOG S: -5.14
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 3