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

• ChemBase ID: 701199
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: C(=O)(c1[nH]ccc1)N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)c1ccc[nH]1)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C22H31N3O2/c1-3-25(22(26)21-10-5-12-23-21)17-19-8-6-13-24(16-19)14-11-18-7-4-9-20(15-18)27-2/h4-5,7,9-10,12,15,19,23H,3,6,8,11,13-14,16-17H2,1-2H3
• InChIKey: JKYFXTZMHAFXEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.760788
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.15093656
• LogD (pH = 7.4): 1.4744614
• Log P: 3.0123582
• Molar Refractivity: 110.3158 cm^3
• Polarizability: 42.123924 Å^3
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.82
• LOG S: -3.45
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 8