(2S)-4-methyl-N-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-2-phenylpiperazine-1-carboxamide

• ChemBase ID: 784351
• Molecular Formular: C20H23N7O
• Molecular Mass: 377.44292
• Monoisotopic Mass: 377.19640839
• SMILES: n1(nnnc1C)c1cc(NC(=O)N2[C@H](CN(CC2)C)c2ccccc2)ccc1
• Canonical SMILES: CN1CCN([C@H](C1)c1ccccc1)C(=O)Nc1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C20H23N7O/c1-15-22-23-24-27(15)18-10-6-9-17(13-18)21-20(28)26-12-11-25(2)14-19(26)16-7-4-3-5-8-16/h3-10,13,19H,11-12,14H2,1-2H3,(H,21,28)/t19-/m1/s1
• InChIKey: ZTORVXVHPWNHMO-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methyl-N-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-2-phenylpiperazine-1-carboxamide
• IUPAC Traditional name: (2S)-4-methyl-N-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]-2-phenylpiperazine-1-carboxamide
• Synonyms: (2S)-4-methyl-N-[3-(5-methyl-1H-tetrazol-1-yl)phenyl]-2-phenylpiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.086223
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6318151
• LogD (pH = 7.4): 1.9782218
• Log P: 2.1166117
• Molar Refractivity: 111.0996 cm^3
• Polarizability: 41.189598 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.68
• LOG S: -3.39
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3