1-(2,3-dimethyl-1H-indole-7-carbonyl)-4-phenylpiperidine-4-carbonitrile

• ChemBase ID: 499435
• Molecular Formular: C23H23N3O
• Molecular Mass: 357.44822
• Monoisotopic Mass: 357.18411237
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1CCC(C#N)(CC1)c1ccccc1)C)C
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1cccc2c1[nH]c(c2C)C)c1ccccc1
• InChI: InChI=1S/C23H23N3O/c1-16-17(2)25-21-19(16)9-6-10-20(21)22(27)26-13-11-23(15-24,12-14-26)18-7-4-3-5-8-18/h3-10,25H,11-14H2,1-2H3
• InChIKey: OWFOVJTZTACEJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dimethyl-1H-indole-7-carbonyl)-4-phenylpiperidine-4-carbonitrile
• IUPAC Traditional name: 1-(2,3-dimethyl-1H-indole-7-carbonyl)-4-phenylpiperidine-4-carbonitrile
• Synonyms: 1-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]-4-phenylpiperidine-4-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.08508
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9038606
• LogD (pH = 7.4): 3.9038608
• Log P: 3.9038608
• Molar Refractivity: 108.1644 cm^3
• Polarizability: 41.680344 Å^3
• Polar Surface Area: 59.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.91
• LOG S: -4.56
• Polar Surface Area: 59.89 Å^2
• Rotatable Bonds: 2