1-(4-cyano-1H-pyrrole-2-carbonyl)-4-phenylpiperidine-4-carbonitrile

• ChemBase ID: 525873
• Molecular Formular: C18H16N4O
• Molecular Mass: 304.34584
• Monoisotopic Mass: 304.13241115
• SMILES: c1(C(=O)N2CCC(C#N)(CC2)c2ccccc2)[nH]cc(c1)C#N
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1[nH]cc(c1)C#N)c1ccccc1
• InChI: InChI=1S/C18H16N4O/c19-11-14-10-16(21-12-14)17(23)22-8-6-18(13-20,7-9-22)15-4-2-1-3-5-15/h1-5,10,12,21H,6-9H2
• InChIKey: DJGJCZGEAOXDLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-cyano-1H-pyrrole-2-carbonyl)-4-phenylpiperidine-4-carbonitrile
• IUPAC Traditional name: 1-(4-cyano-1H-pyrrole-2-carbonyl)-4-phenylpiperidine-4-carbonitrile
• Synonyms: 1-[(4-cyano-1H-pyrrol-2-yl)carbonyl]-4-phenylpiperidine-4-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.15519
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9480965
• LogD (pH = 7.4): 1.948024
• Log P: 1.9480975
• Molar Refractivity: 87.2449 cm^3
• Polarizability: 32.461452 Å^3
• Polar Surface Area: 83.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.85
• LOG S: -2.41
• Polar Surface Area: 83.68 Å^2
• Rotatable Bonds: 2