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

• ChemBase ID: 570664
• Molecular Formular: C22H31N7O2
• Molecular Mass: 425.52724
• Monoisotopic Mass: 425.25392327
• SMILES: n1(nnnc1)CC(=O)N1CC(CCC(=O)N2CCN(Cc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CCC1CCCN(C1)C(=O)Cn1cnnn1
• InChI: InChI=1S/C22H31N7O2/c30-21(27-13-11-26(12-14-27)15-19-5-2-1-3-6-19)9-8-20-7-4-10-28(16-20)22(31)17-29-18-23-24-25-29/h1-3,5-6,18,20H,4,7-17H2
• InChIKey: OIJZZXUHCIHVMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.1454777
• LogD (pH = 7.4): 0.28837493
• Log P: 0.46734127
• Molar Refractivity: 130.9941 cm^3
• Polarizability: 45.11511 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.46
• LOG S: -0.85
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 7