N-ethyl-2-{4-[(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}pyridine-4-carboxamide

• ChemBase ID: 504672
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: n1(c(n[nH]c1=O)CC1CCN(c2cc(C(=O)NCC)ccn2)CC1)CC
• Canonical SMILES: CCNC(=O)c1ccnc(c1)N1CCC(CC1)Cc1n[nH]c(=O)n1CC
• InChI: InChI=1S/C18H26N6O2/c1-3-19-17(25)14-5-8-20-15(12-14)23-9-6-13(7-10-23)11-16-21-22-18(26)24(16)4-2/h5,8,12-13H,3-4,6-7,9-11H2,1-2H3,(H,19,25)(H,22,26)
• InChIKey: BXHDGLYPSOWUEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-{4-[(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}pyridine-4-carboxamide
• IUPAC Traditional name: N-ethyl-2-{4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}pyridine-4-carboxamide
• Synonyms: N-ethyl-2-{4-[(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-1-piperidinyl}isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.517638
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3332561
• LogD (pH = 7.4): 1.3937393
• Log P: 1.3948826
• Molar Refractivity: 100.4911 cm^3
• Polarizability: 37.155632 Å^3
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -2.18
• LOG S: -1.26
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 6