N-(adamantan-2-ylmethyl)-2-ethyl-6-methyl-4-oxo-1-[2-(piperidin-1-yl)ethyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 792004
• Molecular Formular: C27H41N3O2
• Molecular Mass: 439.63334
• Monoisotopic Mass: 439.31987757
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCCCC1)CC)C(=O)NCC1C2CC3CC1CC(C2)C3
• Canonical SMILES: CCc1c(C(=O)NCC2C3CC4CC2CC(C3)C4)c(=O)cc(n1CCN1CCCCC1)C
• InChI: InChI=1S/C27H41N3O2/c1-3-24-26(25(31)11-18(2)30(24)10-9-29-7-5-4-6-8-29)27(32)28-17-23-21-13-19-12-20(15-21)16-22(23)14-19/h11,19-23H,3-10,12-17H2,1-2H3,(H,28,32)
• InChIKey: DDWUWZQCGFGRAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-2-ylmethyl)-2-ethyl-6-methyl-4-oxo-1-[2-(piperidin-1-yl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-(adamantan-2-ylmethyl)-2-ethyl-6-methyl-4-oxo-1-[2-(piperidin-1-yl)ethyl]pyridine-3-carboxamide
• Synonyms: N-(2-adamantylmethyl)-2-ethyl-6-methyl-4-oxo-1-[2-(1-piperidinyl)ethyl]-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574891
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1367844
• LogD (pH = 7.4): 2.9108176
• Log P: 3.7913625
• Molar Refractivity: 132.3626 cm^3
• Polarizability: 50.2756 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: 4.03
• LOG S: -5.31
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 6