ethyl 3-[(2E)-3-phenylprop-2-en-1-yl]-1-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]piperidine-3-carboxylate

• ChemBase ID: 484235
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: n1(nnnc1)CC(=O)N1CC(C(=O)OCC)(C/C=C/c2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Cn1cnnn1)C/C=C/c1ccccc1
• InChI: InChI=1S/C20H25N5O3/c1-2-28-19(27)20(11-6-10-17-8-4-3-5-9-17)12-7-13-24(15-20)18(26)14-25-16-21-22-23-25/h3-6,8-10,16H,2,7,11-15H2,1H3/b10-6+
• InChIKey: PVKDXMRUJIUNAB-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(2E)-3-phenylprop-2-en-1-yl]-1-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-[(2E)-3-phenylprop-2-en-1-yl]-1-[2-(1,2,3,4-tetrazol-1-yl)acetyl]piperidine-3-carboxylate
• Synonyms: ethyl 3-[(2E)-3-phenyl-2-propen-1-yl]-1-(1H-tetrazol-1-ylacetyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9471271
• LogD (pH = 7.4): 1.9471272
• Log P: 1.9471272
• Molar Refractivity: 118.496 cm^3
• Polarizability: 40.030197 Å^3
• Polar Surface Area: 90.21 Å^2
• Rotatable Bonds: 8

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.4
• LOG S: -2.38
• Polar Surface Area: 90.21 Å^2
• Rotatable Bonds: 6