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

• ChemBase ID: 679289
• Molecular Formular: C22H31FN4O
• Molecular Mass: 386.5061432
• Monoisotopic Mass: 386.24818985
• SMILES: c1(C(=O)N(CC2CN(Cc3c(F)cccc3)CCC2)CCN(C)C)c[nH]cc1
• Canonical SMILES: CN(CCN(C(=O)c1cc[nH]c1)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C22H31FN4O/c1-25(2)12-13-27(22(28)19-9-10-24-14-19)16-18-6-5-11-26(15-18)17-20-7-3-4-8-21(20)23/h3-4,7-10,14,18,24H,5-6,11-13,15-17H2,1-2H3
• InChIKey: HPZNIKKZOWTSIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.705312
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5898094
• LogD (pH = 7.4): 0.93328303
• Log P: 2.7659056
• Molar Refractivity: 112.707 cm^3
• Polarizability: 42.69476 Å^3
• Polar Surface Area: 42.58 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: 1.43
• LOG S: -3.24
• Polar Surface Area: 42.58 Å^2
• Rotatable Bonds: 8