N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1H-pyrrole-3-carboxamide

• ChemBase ID: 706897
• Molecular Formular: C20H26FN3O
• Molecular Mass: 343.4383432
• Monoisotopic Mass: 343.20599069
• SMILES: c1(C(=O)N(CC2CCN(CCc3cc(F)ccc3)CC2)C)c[nH]cc1
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)c1c[nH]cc1)C
• InChI: InChI=1S/C20H26FN3O/c1-23(20(25)18-5-9-22-14-18)15-17-7-11-24(12-8-17)10-6-16-3-2-4-19(21)13-16/h2-5,9,13-14,17,22H,6-8,10-12,15H2,1H3
• InChIKey: DIJOIJLWNSSZIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1H-pyrrole-3-carboxamide
• Synonyms: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1H-pyrrole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.715202
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.06518383
• LogD (pH = 7.4): 1.8035337
• Log P: 2.9943655
• Molar Refractivity: 99.5417 cm^3
• Polarizability: 37.41245 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.84
• LOG S: -3.28
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 6