3-(piperidin-3-yl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]benzamide

• ChemBase ID: 488799
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: n1nccn1CCCNC(=O)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)NCCCn1nncc1
• InChI: InChI=1S/C17H23N5O/c23-17(19-8-3-10-22-11-9-20-21-22)15-5-1-4-14(12-15)16-6-2-7-18-13-16/h1,4-5,9,11-12,16,18H,2-3,6-8,10,13H2,(H,19,23)
• InChIKey: YJNVIQGUCUOPQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.013654
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0769174
• LogD (pH = 7.4): -1.3347822
• Log P: 1.1392456
• Molar Refractivity: 101.5919 cm^3
• Polarizability: 34.136356 Å^3
• Polar Surface Area: 71.84 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: 1.11
• LOG S: -2.43
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6