N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-1H-1,2,4-triazole-5-carboxamide

• ChemBase ID: 586821
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: c1(ncn[nH]1)C(=O)NC1CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)NC(=O)c1ncn[nH]1
• InChI: InChI=1S/C15H19N5O2/c21-13-3-1-2-11(8-13)9-20-6-4-12(5-7-20)18-15(22)14-16-10-17-19-14/h1-3,8,10,12,21H,4-7,9H2,(H,18,22)(H,16,17,19)
• InChIKey: XBRPSMROJKPVAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-1H-1,2,4-triazole-5-carboxamide
• IUPAC Traditional name: N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-2H-1,2,4-triazole-3-carboxamide
• Synonyms: N-[1-(3-hydroxybenzyl)piperidin-4-yl]-1H-1,2,4-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.0679812
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.7724354
• LogD (pH = 7.4): -1.1426259
• Log P: -1.1671324
• Molar Refractivity: 84.4164 cm^3
• Polarizability: 31.169405 Å^3
• Polar Surface Area: 94.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.01
• LOG S: -2.12
• Polar Surface Area: 94.14 Å^2
• Rotatable Bonds: 4