N-{2-[(dimethylcarbamoyl)methyl]phenyl}-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

• ChemBase ID: 316898
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: n1c([nH]nc1C)C1CN(C(=O)Nc2c(CC(=O)N(C)C)cccc2)CCC1
• Canonical SMILES: O=C(N(C)C)Cc1ccccc1NC(=O)N1CCCC(C1)c1[nH]nc(n1)C
• InChI: InChI=1S/C19H26N6O2/c1-13-20-18(23-22-13)15-8-6-10-25(12-15)19(27)21-16-9-5-4-7-14(16)11-17(26)24(2)3/h4-5,7,9,15H,6,8,10-12H2,1-3H3,(H,21,27)(H,20,22,23)
• InChIKey: CWZRQDJVTJYREZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(dimethylcarbamoyl)methyl]phenyl}-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-{2-[(dimethylcarbamoyl)methyl]phenyl}-3-(5-methyl-2H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• Synonyms: N-{2-[2-(dimethylamino)-2-oxoethyl]phenyl}-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.075817
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.57747
• LogD (pH = 7.4): 1.5688761
• Log P: 1.5776861
• Molar Refractivity: 105.8831 cm^3
• Polarizability: 38.85917 Å^3
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.5
• LOG S: -2.78
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 4