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

• ChemBase ID: 424934
• Molecular Formular: C15H19N5O3S
• Molecular Mass: 349.40806
• Monoisotopic Mass: 349.12086049
• SMILES: S(=O)(=O)(N1CCC(NC(=O)c2c(c3nc[nH]n3)cccc2)CC1)C
• Canonical SMILES: O=C(c1ccccc1c1n[nH]cn1)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C15H19N5O3S/c1-24(22,23)20-8-6-11(7-9-20)18-15(21)13-5-3-2-4-12(13)14-16-10-17-19-14/h2-5,10-11H,6-9H2,1H3,(H,18,21)(H,16,17,19)
• InChIKey: OPNDCBQZGLCFRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.829254
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.047939174
• LogD (pH = 7.4): -0.06327065
• Log P: -0.047699496
• Molar Refractivity: 101.629 cm^3
• Polarizability: 35.053856 Å^3
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.1
• LOG S: -2.97
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 3