N-(adamantan-2-ylmethyl)-6-[(2-ethylpiperidin-1-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 772894
• Molecular Formular: C25H37N3O2
• Molecular Mass: 411.58018
• Monoisotopic Mass: 411.28857744
• SMILES: c1(c(=O)[nH]c(cc1)CN1C(CC)CCCC1)C(=O)NCC1C2CC3CC1CC(C2)C3
• Canonical SMILES: CCC1CCCCN1Cc1ccc(c(=O)[nH]1)C(=O)NCC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C25H37N3O2/c1-2-21-5-3-4-8-28(21)15-20-6-7-22(25(30)27-20)24(29)26-14-23-18-10-16-9-17(12-18)13-19(23)11-16/h6-7,16-19,21,23H,2-5,8-15H2,1H3,(H,26,29)(H,27,30)
• InChIKey: ABLSGFLPCIFIAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-2-ylmethyl)-6-[(2-ethylpiperidin-1-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-(adamantan-2-ylmethyl)-6-[(2-ethylpiperidin-1-yl)methyl]-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-(2-adamantylmethyl)-6-[(2-ethyl-1-piperidinyl)methyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.190926
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.08857324
• LogD (pH = 7.4): 1.8276838
• Log P: 2.841919
• Molar Refractivity: 121.3479 cm^3
• Polarizability: 46.59043 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.08
• LOG S: -4.75
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5