N3-{1-[(3-chlorophenyl)amino]-2-methylpropan-2-yl}piperidine-1,3-dicarboxamide

• ChemBase ID: 720234
• Molecular Formular: C17H25ClN4O2
• Molecular Mass: 352.859
• Monoisotopic Mass: 352.16660374
• SMILES: N1(C(=O)N)CC(C(=O)NC(CNc2cc(Cl)ccc2)(C)C)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NC(CNc1cccc(c1)Cl)(C)C
• InChI: InChI=1S/C17H25ClN4O2/c1-17(2,11-20-14-7-3-6-13(18)9-14)21-15(23)12-5-4-8-22(10-12)16(19)24/h3,6-7,9,12,20H,4-5,8,10-11H2,1-2H3,(H2,19,24)(H,21,23)
• InChIKey: OQKITAFIBJQVOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-{1-[(3-chlorophenyl)amino]-2-methylpropan-2-yl}piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-{1-[(3-chlorophenyl)amino]-2-methylpropan-2-yl}piperidine-1,3-dicarboxamide
• Synonyms: N~3~-{2-[(3-chlorophenyl)amino]-1,1-dimethylethyl}piperidine-1,3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.87721
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.2924255
• LogD (pH = 7.4): 1.304805
• Log P: 1.3049651
• Molar Refractivity: 96.0274 cm^3
• Polarizability: 36.449802 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 1.88
• LOG S: -3.37
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5