4-{4-[2-(2-fluorophenyl)-1-(N-methyl-1-thiophen-2-ylformamido)ethyl]piperidine-1-carbonyl}pyridin-1-ium-1-olate

• ChemBase ID: 581763
• Molecular Formular: C25H26FN3O3S
• Molecular Mass: 467.5556432
• Monoisotopic Mass: 467.16789093
• SMILES: C(=O)(N(C(Cc1c(F)cccc1)C1CCN(C(=O)c2cc[n+]([O-])cc2)CC1)C)c1sccc1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)N1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1F
• InChI: InChI=1S/C25H26FN3O3S/c1-27(25(31)23-7-4-16-33-23)22(17-20-5-2-3-6-21(20)26)18-8-12-28(13-9-18)24(30)19-10-14-29(32)15-11-19/h2-7,10-11,14-16,18,22H,8-9,12-13,17H2,1H3
• InChIKey: MFDKHEWNPJSNJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[2-(2-fluorophenyl)-1-(N-methyl-1-thiophen-2-ylformamido)ethyl]piperidine-1-carbonyl}pyridin-1-ium-1-olate
• IUPAC Traditional name: 4-{4-[2-(2-fluorophenyl)-1-(N-methyl-1-thiophen-2-ylformamido)ethyl]piperidine-1-carbonyl}pyridin-1-ium-1-olate
• Synonyms: N-{2-(2-fluorophenyl)-1-[1-(1-oxidoisonicotinoyl)-4-piperidinyl]ethyl}-N-methyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.490365
• LogD (pH = 7.4): 2.490369
• Log P: 2.4903693
• Molar Refractivity: 127.4401 cm^3
• Polarizability: 47.132042 Å^3
• Polar Surface Area: 67.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.39
• LOG S: -5.53
• Polar Surface Area: 67.56 Å^2
• Rotatable Bonds: 6