5-chloro-N-(1-methylpiperidin-4-yl)-6-oxo-N-(2-phenylethyl)-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 378359
• Molecular Formular: C20H24ClN3O2
• Molecular Mass: 373.87646
• Monoisotopic Mass: 373.1557047
• SMILES: c1(C(=O)N(CCc2ccccc2)C2CCN(CC2)C)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1c[nH]c(=O)c(c1)Cl)CCc1ccccc1
• InChI: InChI=1S/C20H24ClN3O2/c1-23-10-8-17(9-11-23)24(12-7-15-5-3-2-4-6-15)20(26)16-13-18(21)19(25)22-14-16/h2-6,13-14,17H,7-12H2,1H3,(H,22,25)
• InChIKey: CEJKBTYEDSKGBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-(1-methylpiperidin-4-yl)-6-oxo-N-(2-phenylethyl)-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-chloro-N-(1-methylpiperidin-4-yl)-6-oxo-N-(2-phenylethyl)-1H-pyridine-3-carboxamide
• Synonyms: 5-chloro-N-(1-methyl-4-piperidinyl)-6-oxo-N-(2-phenylethyl)-1,6-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.312515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0742167
• LogD (pH = 7.4): 0.67352843
• Log P: 1.5115746
• Molar Refractivity: 105.2701 cm^3
• Polarizability: 39.953957 Å^3
• Polar Surface Area: 52.65 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: 1.31
• LOG S: -3.04
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 5