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

• ChemBase ID: 842756
• Molecular Formular: C24H34FN3O
• Molecular Mass: 399.5446632
• Monoisotopic Mass: 399.26859094
• SMILES: c1(C(=O)N(CC2CN(CCc3c(F)cccc3)CCC2)C)cn(cc1)C(C)(C)C
• Canonical SMILES: CN(C(=O)c1ccn(c1)C(C)(C)C)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C24H34FN3O/c1-24(2,3)28-15-12-21(18-28)23(29)26(4)16-19-8-7-13-27(17-19)14-11-20-9-5-6-10-22(20)25/h5-6,9-10,12,15,18-19H,7-8,11,13-14,16-17H2,1-4H3
• InChIKey: BARSNXKYICPNPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3403509
• LogD (pH = 7.4): 3.0653543
• Log P: 4.313558
• Molar Refractivity: 118.1452 cm^3
• Polarizability: 44.69594 Å^3
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.48
• LOG S: -5.08
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 7