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

• ChemBase ID: 325574
• Molecular Formular: C19H23N7OS
• Molecular Mass: 397.49722
• Monoisotopic Mass: 397.16847939
• SMILES: c1(n(cnn1)C)CN1C(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1Cc1nncn1C)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C19H23N7OS/c1-13-22-24-19(28-13)14-6-5-7-15(10-14)21-18(27)16-8-3-4-9-26(16)11-17-23-20-12-25(17)2/h5-7,10,12,16H,3-4,8-9,11H2,1-2H3,(H,21,27)
• InChIKey: RCCXRXUMECJWFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.096549
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.73854434
• LogD (pH = 7.4): 1.0248507
• Log P: 1.0300521
• Molar Refractivity: 123.1181 cm^3
• Polarizability: 41.471584 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.41
• LOG S: -3.3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 5