1-(4-phenylpiperazin-1-yl)-3-{1-[2-(1H-1,2,4-triazol-1-yl)acetyl]piperidin-4-yl}propan-1-one

• ChemBase ID: 556611
• Molecular Formular: C22H30N6O2
• Molecular Mass: 410.5126
• Monoisotopic Mass: 410.24302423
• SMILES: C(=O)(N1CCC(CCC(=O)N2CCN(CC2)c2ccccc2)CC1)Cn1ncnc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)C(=O)Cn1cncn1
• InChI: InChI=1S/C22H30N6O2/c29-21(27-14-12-25(13-15-27)20-4-2-1-3-5-20)7-6-19-8-10-26(11-9-19)22(30)16-28-18-23-17-24-28/h1-5,17-19H,6-16H2
• InChIKey: CYDVDTOUSHOWKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-phenylpiperazin-1-yl)-3-{1-[2-(1H-1,2,4-triazol-1-yl)acetyl]piperidin-4-yl}propan-1-one
• IUPAC Traditional name: 1-(4-phenylpiperazin-1-yl)-3-{1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-4-yl}propan-1-one
• Synonyms: 1-phenyl-4-{3-[1-(1H-1,2,4-triazol-1-ylacetyl)-4-piperidinyl]propanoyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9140576
• LogD (pH = 7.4): 0.91786045
• Log P: 0.91790915
• Molar Refractivity: 127.5579 cm^3
• Polarizability: 43.74632 Å^3
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.15
• LOG S: -2.71
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 6