1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase ID: 559773
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: O=C(c1ccc(n1C)c1ccccc1)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C22H26N4O/c1-24-20(18-8-3-2-4-9-18)11-12-21(24)22(27)26-16-6-5-10-19(26)13-17-25-15-7-14-23-25/h2-4,7-9,11-12,14-15,19H,5-6,10,13,16-17H2,1H3
• InChIKey: MMVZWRIZMORIML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-(1-methyl-5-phenylpyrrole-2-carbonyl)-2-[2-(pyrazol-1-yl)ethyl]piperidine
• Synonyms: 1-[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2615638
• LogD (pH = 7.4): 3.2616982
• Log P: 3.2617
• Molar Refractivity: 119.1465 cm^3
• Polarizability: 42.15922 Å^3
• Polar Surface Area: 43.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.17
• LOG S: -3.7
• Polar Surface Area: 43.06 Å^2
• Rotatable Bonds: 5