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

• ChemBase ID: 793556
• Molecular Formular: C21H28FN3O
• Molecular Mass: 357.4649232
• Monoisotopic Mass: 357.22164075
• SMILES: C(=O)(c1[nH]ccc1)N(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)c1ccc[nH]1)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C21H28FN3O/c1-2-25(21(26)20-9-4-11-23-20)16-18-7-5-12-24(15-18)13-10-17-6-3-8-19(22)14-17/h3-4,6,8-9,11,14,18,23H,2,5,7,10,12-13,15-16H2,1H3
• InChIKey: QQHMXKMRWYFZTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.760785
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.31856948
• LogD (pH = 7.4): 2.036215
• Log P: 3.3127313
• Molar Refractivity: 104.069 cm^3
• Polarizability: 39.253326 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.96
• LOG S: -3.48
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 7