(2R)-2-methyl-1-[3-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine

• ChemBase ID: 741817
• Molecular Formular: C14H17N5O
• Molecular Mass: 271.31768
• Monoisotopic Mass: 271.14331019
• SMILES: C(=O)(N1[C@@H](CNCC1)C)c1cc(c2nc[nH]n2)ccc1
• Canonical SMILES: C[C@@H]1CNCCN1C(=O)c1cccc(c1)c1n[nH]cn1
• InChI: InChI=1S/C14H17N5O/c1-10-8-15-5-6-19(10)14(20)12-4-2-3-11(7-12)13-16-9-17-18-13/h2-4,7,9-10,15H,5-6,8H2,1H3,(H,16,17,18)/t10-/m1/s1
• InChIKey: JMYPVNRKCOVSIU-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-methyl-1-[3-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine
• IUPAC Traditional name: (2R)-2-methyl-1-[3-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine
• Synonyms: (2R)-2-methyl-1-[3-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.58318
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3571787
• LogD (pH = 7.4): 0.38462156
• Log P: 0.90437603
• Molar Refractivity: 88.3766 cm^3
• Polarizability: 29.364544 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.12
• LOG S: -2.59
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 2