N3-[3-(4-chloro-1H-pyrazol-1-yl)propyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide

• ChemBase ID: 610925
• Molecular Formular: C15H24ClN5O2
• Molecular Mass: 341.83636
• Monoisotopic Mass: 341.16185271
• SMILES: C(=O)(N1CC(C(=O)NCCCn2ncc(c2)Cl)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)NCCCn1ncc(c1)Cl
• InChI: InChI=1S/C15H24ClN5O2/c1-19(2)15(23)20-7-3-5-12(10-20)14(22)17-6-4-8-21-11-13(16)9-18-21/h9,11-12H,3-8,10H2,1-2H3,(H,17,22)
• InChIKey: TWSDLYFCWZCELG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[3-(4-chloro-1H-pyrazol-1-yl)propyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-[3-(4-chloropyrazol-1-yl)propyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• Synonyms: N~3~-[3-(4-chloro-1H-pyrazol-1-yl)propyl]-N~1~,N~1~-dimethyl-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.860852
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.07019218
• LogD (pH = 7.4): 0.0702071
• Log P: 0.070207305
• Molar Refractivity: 100.3388 cm^3
• Polarizability: 34.041424 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.88
• LOG S: -2.44
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5