N-[(1-methanesulfonylpiperidin-3-yl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 663742
• Molecular Formular: C16H21N5O3S
• Molecular Mass: 363.43464
• Monoisotopic Mass: 363.13651056
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2cc(n3cnnc3)ccc2)CCC1)C
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C16H21N5O3S/c1-25(23,24)21-7-3-4-13(10-21)9-17-16(22)14-5-2-6-15(8-14)20-11-18-19-12-20/h2,5-6,8,11-13H,3-4,7,9-10H2,1H3,(H,17,22)
• InChIKey: VDEGLWZVHYSAAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.226483
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8989642
• LogD (pH = 7.4): -0.89882994
• Log P: -0.89882827
• Molar Refractivity: 106.2402 cm^3
• Polarizability: 36.88627 Å^3
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.3
• LOG S: -3.42
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 4