N,2-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-1H-pyrrole-3-carboxamide

• ChemBase ID: 465255
• Molecular Formular: C22H31N3O
• Molecular Mass: 353.50104
• Monoisotopic Mass: 353.24671263
• SMILES: c1(C(=O)N(CC2CN(CCc3c(C)cccc3)CCC2)C)c([nH]cc1)C
• Canonical SMILES: Cc1ccccc1CCN1CCCC(C1)CN(C(=O)c1cc[nH]c1C)C
• InChI: InChI=1S/C22H31N3O/c1-17-7-4-5-9-20(17)11-14-25-13-6-8-19(16-25)15-24(3)22(26)21-10-12-23-18(21)2/h4-5,7,9-10,12,19,23H,6,8,11,13-16H2,1-3H3
• InChIKey: ACTCQIOPRBNMIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: N,2-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-1H-pyrrole-3-carboxamide
• Synonyms: N,2-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-1H-pyrrole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.029099
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.26556402
• LogD (pH = 7.4): 1.663426
• Log P: 3.606203
• Molar Refractivity: 109.4174 cm^3
• Polarizability: 41.305435 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.66
• LOG S: -4.05
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 6