1-[(3-fluorophenyl)methyl]-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-6-oxopiperidine-3-carboxamide

• ChemBase ID: 566240
• Molecular Formular: C21H25FN4O2
• Molecular Mass: 384.4472032
• Monoisotopic Mass: 384.19615428
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCNc1c(cncc1)C)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CCC1=O)C(=O)NCCNc1ccncc1C
• InChI: InChI=1S/C21H25FN4O2/c1-15-12-23-8-7-19(15)24-9-10-25-21(28)17-5-6-20(27)26(14-17)13-16-3-2-4-18(22)11-16/h2-4,7-8,11-12,17H,5-6,9-10,13-14H2,1H3,(H,23,24)(H,25,28)
• InChIKey: DWZJOIAIWVTQFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-6-oxopiperidine-3-carboxamide
• Synonyms: 1-(3-fluorobenzyl)-N-{2-[(3-methyl-4-pyridinyl)amino]ethyl}-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.888889
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.33686057
• LogD (pH = 7.4): 0.3892383
• Log P: 1.3214439
• Molar Refractivity: 106.5565 cm^3
• Polarizability: 39.864998 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.64
• LOG S: -3.4
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7