N-methyl-2-oxo-N-[1-(3-phenylpropyl)piperidin-3-yl]-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 860460
• Molecular Formular: C24H33N3O2
• Molecular Mass: 395.53772
• Monoisotopic Mass: 395.25727731
• SMILES: c1(C(=O)N(C2CN(CCCc3ccccc3)CCC2)C)c(=O)[nH]c(cc1)C(C)C
• Canonical SMILES: CN(C(=O)c1ccc([nH]c1=O)C(C)C)C1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C24H33N3O2/c1-18(2)22-14-13-21(23(28)25-22)24(29)26(3)20-12-8-16-27(17-20)15-7-11-19-9-5-4-6-10-19/h4-6,9-10,13-14,18,20H,7-8,11-12,15-17H2,1-3H3,(H,25,28)
• InChIKey: VLPNVKHSSMGOFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-oxo-N-[1-(3-phenylpropyl)piperidin-3-yl]-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 6-isopropyl-N-methyl-2-oxo-N-[1-(3-phenylpropyl)piperidin-3-yl]-1H-pyridine-3-carboxamide
• Synonyms: 6-isopropyl-N-methyl-2-oxo-N-[1-(3-phenylpropyl)-3-piperidinyl]-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.700383
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13806705
• LogD (pH = 7.4): 1.7818844
• Log P: 3.1740859
• Molar Refractivity: 119.7488 cm^3
• Polarizability: 45.410954 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.95
• LOG S: -4.6
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 7