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

• ChemBase ID: 758288
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: n1(c2cc(C(=O)NCCN3C(CO)CCCC3)ccc2)cnnc1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C17H23N5O2/c23-11-16-5-1-2-8-21(16)9-7-18-17(24)14-4-3-6-15(10-14)22-12-19-20-13-22/h3-4,6,10,12-13,16,23H,1-2,5,7-9,11H2,(H,18,24)
• InChIKey: XVFKEONUPIKRQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.859021
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.459967
• LogD (pH = 7.4): -0.68847126
• Log P: 0.088950716
• Molar Refractivity: 104.3213 cm^3
• Polarizability: 35.519127 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.53
• LOG S: -2.06
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 6