1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase ID: 546233
• Molecular Formular: C21H29N7O
• Molecular Mass: 395.50126
• Monoisotopic Mass: 395.24335858
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)C/C=C/c1ccccc1)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C21H29N7O/c29-21(18-28-20(22-23-24-28)17-26-10-4-5-11-26)27-15-13-25(14-16-27)12-6-9-19-7-2-1-3-8-19/h1-3,6-9H,4-5,10-18H2/b9-6+
• InChIKey: PXGIVFLHDUYSTM-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC Traditional name: 1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• Synonyms: 1-[(2E)-3-phenyl-2-propen-1-yl]-4-{[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.8606447
• LogD (pH = 7.4): 0.98569113
• Log P: 1.0729736
• Molar Refractivity: 127.6268 cm^3
• Polarizability: 43.40344 Å^3
• Polar Surface Area: 70.39 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: 2.35
• LOG S: -0.67
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 7