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

• ChemBase ID: 560869
• Molecular Formular: C14H25N5O
• Molecular Mass: 279.3812
• Monoisotopic Mass: 279.20591045
• SMILES: n1nc([nH]c1CCNC(=O)CCC1CN(CCC1)C)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCCc1nnc([nH]1)C
• InChI: InChI=1S/C14H25N5O/c1-11-16-13(18-17-11)7-8-15-14(20)6-5-12-4-3-9-19(2)10-12/h12H,3-10H2,1-2H3,(H,15,20)(H,16,17,18)
• InChIKey: SRNIVCCVEIGPAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.667899
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7747083
• LogD (pH = 7.4): -2.2249079
• Log P: -0.6557455
• Molar Refractivity: 80.4387 cm^3
• Polarizability: 30.298313 Å^3
• Polar Surface Area: 73.91 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: -0.21
• LOG S: -2.37
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6