4-(2-methylpiperidin-1-yl)-3-[3-(4H-1,2,4-triazol-4-yl)benzamido]benzamide

• ChemBase ID: 751801
• Molecular Formular: C22H24N6O2
• Molecular Mass: 404.46496
• Monoisotopic Mass: 404.19607404
• SMILES: N1(c2c(NC(=O)c3cc(n4cnnc4)ccc3)cc(C(=O)N)cc2)C(C)CCCC1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)Nc1cc(ccc1N1CCCCC1C)C(=O)N
• InChI: InChI=1S/C22H24N6O2/c1-15-5-2-3-10-28(15)20-9-8-16(21(23)29)12-19(20)26-22(30)17-6-4-7-18(11-17)27-13-24-25-14-27/h4,6-9,11-15H,2-3,5,10H2,1H3,(H2,23,29)(H,26,30)
• InChIKey: AFBOUNDLBCCLRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylpiperidin-1-yl)-3-[3-(4H-1,2,4-triazol-4-yl)benzamido]benzamide
• IUPAC Traditional name: 4-(2-methylpiperidin-1-yl)-3-[3-(1,2,4-triazol-4-yl)benzamido]benzamide
• Synonyms: 4-(2-methylpiperidin-1-yl)-3-{[3-(4H-1,2,4-triazol-4-yl)benzoyl]amino}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.102379
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0923645
• LogD (pH = 7.4): 2.0934541
• Log P: 2.0934687
• Molar Refractivity: 129.8239 cm^3
• Polarizability: 43.43467 Å^3
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.9
• LOG S: -3.77
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 5