5-(3-benzoylpiperidine-1-carbonyl)-2,3-dimethyl-1H-indole

• ChemBase ID: 792550
• Molecular Formular: C23H24N2O2
• Molecular Mass: 360.44886
• Monoisotopic Mass: 360.18377802
• SMILES: N1(C(=O)c2cc3c(c([nH]c3cc2)C)C)CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)c(C)c([nH]2)C)N1CCCC(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C23H24N2O2/c1-15-16(2)24-21-11-10-18(13-20(15)21)23(27)25-12-6-9-19(14-25)22(26)17-7-4-3-5-8-17/h3-5,7-8,10-11,13,19,24H,6,9,12,14H2,1-2H3
• InChIKey: AZPKQDQMRYRNSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-benzoylpiperidine-1-carbonyl)-2,3-dimethyl-1H-indole
• IUPAC Traditional name: 5-(3-benzoylpiperidine-1-carbonyl)-2,3-dimethyl-1H-indole
• Synonyms: {1-[(2,3-dimethyl-1H-indol-5-yl)carbonyl]-3-piperidinyl}(phenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.316935
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.06624
• LogD (pH = 7.4): 4.0662403
• Log P: 4.0662403
• Molar Refractivity: 108.2522 cm^3
• Polarizability: 41.883114 Å^3
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.21
• LOG S: -4.57
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 3