4-[(3-methylpiperidin-1-yl)methyl]-N-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]benzamide

• ChemBase ID: 525341
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: c1(NC(=O)c2ccc(CN3CC(CCC3)C)cc2)n(ncn1)C(C)C
• Canonical SMILES: CC1CCCN(C1)Cc1ccc(cc1)C(=O)Nc1ncnn1C(C)C
• InChI: InChI=1S/C19H27N5O/c1-14(2)24-19(20-13-21-24)22-18(25)17-8-6-16(7-9-17)12-23-10-4-5-15(3)11-23/h6-9,13-15H,4-5,10-12H2,1-3H3,(H,20,21,22,25)
• InChIKey: BGPBMMDBQWHEKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-methylpiperidin-1-yl)methyl]-N-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]benzamide
• IUPAC Traditional name: N-(2-isopropyl-1,2,4-triazol-3-yl)-4-[(3-methylpiperidin-1-yl)methyl]benzamide
• Synonyms: N-(1-isopropyl-1H-1,2,4-triazol-5-yl)-4-[(3-methylpiperidin-1-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.703071
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.13702072
• LogD (pH = 7.4): 1.6340874
• Log P: 3.4208398
• Molar Refractivity: 113.466 cm^3
• Polarizability: 37.994377 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.48
• LOG S: -4.67
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5