N-[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase ID: 388955
• Molecular Formular: C14H25N5O2
• Molecular Mass: 295.3806
• Monoisotopic Mass: 295.20082507
• SMILES: n1(c(=O)[nH]nc1CCNC(=O)CCC1N(C)CCCC1)C
• Canonical SMILES: O=C(CCC1CCCCN1C)NCCc1n[nH]c(=O)n1C
• InChI: InChI=1S/C14H25N5O2/c1-18-10-4-3-5-11(18)6-7-13(20)15-9-8-12-16-17-14(21)19(12)2/h11H,3-10H2,1-2H3,(H,15,20)(H,17,21)
• InChIKey: KKWNBYKXAGDUDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC Traditional name: N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-3-(1-methylpiperidin-2-yl)propanamide
• Synonyms: N-[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-3-(1-methyl-2-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.104428
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.263797
• LogD (pH = 7.4): -1.9843422
• Log P: -0.28028077
• Molar Refractivity: 80.2608 cm^3
• Polarizability: 30.900366 Å^3
• Polar Surface Area: 77.04 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: -1.38
• LOG S: -1.49
• Polar Surface Area: 83.02 Å^2
• Rotatable Bonds: 6