N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,3,5-trimethyl-1H-pyrrole-2-carboxamide

• ChemBase ID: 582819
• Molecular Formular: C23H33N3O2
• Molecular Mass: 383.52702
• Monoisotopic Mass: 383.25727731
• SMILES: c1(C(=O)N(CC2CN(CCc3c(OC)cccc3)CCC2)C)c(cc([nH]1)C)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)c1[nH]c(cc1C)C)C
• InChI: InChI=1S/C23H33N3O2/c1-17-14-18(2)24-22(17)23(27)25(3)15-19-8-7-12-26(16-19)13-11-20-9-5-6-10-21(20)28-4/h5-6,9-10,14,19,24H,7-8,11-13,15-16H2,1-4H3
• InChIKey: OXRAWPUPDVSYNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,3,5-trimethyl-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,3,5-trimethyl-1H-pyrrole-2-carboxamide
• Synonyms: N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N,3,5-trimethyl-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.083346
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.16704832
• LogD (pH = 7.4): 1.7599336
• Log P: 3.368533
• Molar Refractivity: 115.7581 cm^3
• Polarizability: 43.81064 Å^3
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.07
• LOG S: -4.94
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 6