1-(4-methyl-1H-pyrrole-2-carbonyl)-3-(3-methylphenoxymethyl)piperidine

• ChemBase ID: 794484
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: c1(C(=O)N2CC(COc3cc(ccc3)C)CCC2)[nH]cc(c1)C
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1[nH]cc(c1)C
• InChI: InChI=1S/C19H24N2O2/c1-14-5-3-7-17(9-14)23-13-16-6-4-8-21(12-16)19(22)18-10-15(2)11-20-18/h3,5,7,9-11,16,20H,4,6,8,12-13H2,1-2H3
• InChIKey: BWBBVFBDOPTMGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-1H-pyrrole-2-carbonyl)-3-(3-methylphenoxymethyl)piperidine
• IUPAC Traditional name: 1-(4-methyl-1H-pyrrole-2-carbonyl)-3-(3-methylphenoxymethyl)piperidine
• Synonyms: 3-[(3-methylphenoxy)methyl]-1-[(4-methyl-1H-pyrrol-2-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.740648
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.452335
• LogD (pH = 7.4): 3.452335
• Log P: 3.452335
• Molar Refractivity: 92.3519 cm^3
• Polarizability: 34.992073 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.05
• LOG S: -3.23
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 4