2-(4-{[(4-chloro-3-methylphenyl)carbamoyl]amino}piperidin-1-yl)-N-cyclopropylacetamide

• ChemBase ID: 467216
• Molecular Formular: C18H25ClN4O2
• Molecular Mass: 364.8697
• Monoisotopic Mass: 364.16660374
• SMILES: C(=O)(Nc1cc(c(cc1)Cl)C)NC1CCN(CC(=O)NC2CC2)CC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)Cl)NC1CCN(CC1)CC(=O)NC1CC1
• InChI: InChI=1S/C18H25ClN4O2/c1-12-10-15(4-5-16(12)19)22-18(25)21-14-6-8-23(9-7-14)11-17(24)20-13-2-3-13/h4-5,10,13-14H,2-3,6-9,11H2,1H3,(H,20,24)(H2,21,22,25)
• InChIKey: XINFKHWPDOALOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(4-chloro-3-methylphenyl)carbamoyl]amino}piperidin-1-yl)-N-cyclopropylacetamide
• IUPAC Traditional name: 2-(4-{[(4-chloro-3-methylphenyl)carbamoyl]amino}piperidin-1-yl)-N-cyclopropylacetamide
• Synonyms: 2-[4-({[(4-chloro-3-methylphenyl)amino]carbonyl}amino)piperidin-1-yl]-N-cyclopropylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.53001
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.054604966
• LogD (pH = 7.4): 1.4094276
• Log P: 1.6056402
• Molar Refractivity: 99.8062 cm^3
• Polarizability: 37.84978 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.87
• LOG S: -4.31
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 5