N3-[(2-chloropyridin-3-yl)methyl]-N3-methylpiperidine-1,3-dicarboxamide

• ChemBase ID: 591891
• Molecular Formular: C14H19ClN4O2
• Molecular Mass: 310.77926
• Monoisotopic Mass: 310.11965355
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N(Cc1c(nccc1)Cl)C
• Canonical SMILES: O=C(N(Cc1cccnc1Cl)C)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C14H19ClN4O2/c1-18(8-10-4-2-6-17-12(10)15)13(20)11-5-3-7-19(9-11)14(16)21/h2,4,6,11H,3,5,7-9H2,1H3,(H2,16,21)
• InChIKey: DNJAYZQPMCVBJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[(2-chloropyridin-3-yl)methyl]-N3-methylpiperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-[(2-chloropyridin-3-yl)methyl]-N3-methylpiperidine-1,3-dicarboxamide
• Synonyms: N~3~-[(2-chloro-3-pyridinyl)methyl]-N~3~-methyl-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.740947
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.28395742
• LogD (pH = 7.4): 0.28396833
• Log P: 0.28396845
• Molar Refractivity: 81.1013 cm^3
• Polarizability: 30.826601 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.99
• LOG S: -1.93
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 3