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

• ChemBase ID: 744677
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: n1cnn(c1)CCCNC(=O)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)NCCCn1cncn1
• InChI: InChI=1S/C17H23N5O/c23-17(20-9-2-10-22-13-19-12-21-22)15-6-4-14(5-7-15)16-3-1-8-18-11-16/h4-7,12-13,16,18H,1-3,8-11H2,(H,20,23)
• InChIKey: VXCDFGCJUHETLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.137567
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3850293
• LogD (pH = 7.4): -1.673495
• Log P: 0.83360183
• Molar Refractivity: 102.409 cm^3
• Polarizability: 34.13164 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: 0.64
• LOG S: -2.03
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6