N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4-(piperidin-1-ylmethyl)benzamide

• ChemBase ID: 693523
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: n1(c(nnc1)CCNC(=O)c1ccc(CN2CCCCC2)cc1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C19H27N5O/c1-2-24-15-21-22-18(24)10-11-20-19(25)17-8-6-16(7-9-17)14-23-12-4-3-5-13-23/h6-9,15H,2-5,10-14H2,1H3,(H,20,25)
• InChIKey: CFJCOUKLXAUDJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
• Synonyms: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4-(1-piperidinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.930452
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7990384
• LogD (pH = 7.4): -0.18234837
• Log P: 1.3755397
• Molar Refractivity: 102.1731 cm^3
• Polarizability: 37.815548 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.41
• LOG S: -2.89
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7