1,5-dimethyl-4-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)-1H-pyrrole-2-carbonitrile

• ChemBase ID: 817077
• Molecular Formular: C20H26N4
• Molecular Mass: 322.44724
• Monoisotopic Mass: 322.21574685
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C20H26N4/c1-16-5-4-6-18(11-16)14-23-7-9-24(10-8-23)15-19-12-20(13-21)22(3)17(19)2/h4-6,11-12H,7-10,14-15H2,1-3H3
• InChIKey: YNQMXAKKONIUBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-4-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 1,5-dimethyl-4-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)pyrrole-2-carbonitrile
• Synonyms: 1,5-dimethyl-4-{[4-(3-methylbenzyl)-1-piperazinyl]methyl}-1H-pyrrole-2-carbonitrile

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 35.2 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 1.92
• LOG S: -2.45

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.56919235
• LogD (pH = 7.4): 2.3419113
• Log P: 3.2788756
• Molar Refractivity: 100.7089 cm^3
• Polarizability: 38.152184 Å^3
• Polar Surface Area: 35.2 Å^2