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

• ChemBase ID: 524557
• Molecular Formular: C20H25N3
• Molecular Mass: 307.4326
• Monoisotopic Mass: 307.20484782
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1CC(c2c(C)cccc2)CCC1
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C20H25N3/c1-15-7-4-5-9-20(15)17-8-6-10-23(13-17)14-18-11-19(12-21)22(3)16(18)2/h4-5,7,9,11,17H,6,8,10,13-14H2,1-3H3
• InChIKey: CAKQKVVJTZPUDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 96.7548 cm^3
• Polarizability: 36.552868 Å^3
• Polar Surface Area: 31.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.69606775
• LogD (pH = 7.4): 2.0490513
• Log P: 4.0564256

供应商提供(Chembridge)

• Polar Surface Area: 31.96 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 0
• Log P: 3.72
• LOG S: -3.88