ethyl 1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate

• ChemBase ID: 865153
• Molecular Formular: C24H31N3O3
• Molecular Mass: 409.52124
• Monoisotopic Mass: 409.23654187
• SMILES: C1(CN(C(=O)CCn2nc(cc2)C)CCC1)(C(=O)OCC)C/C=C/c1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCn1ccc(n1)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C24H31N3O3/c1-3-30-23(29)24(14-7-11-21-9-5-4-6-10-21)15-8-16-26(19-24)22(28)13-18-27-17-12-20(2)25-27/h4-7,9-12,17H,3,8,13-16,18-19H2,1-2H3/b11-7+
• InChIKey: HTBSTRIOZMOWCG-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-[3-(3-methylpyrazol-1-yl)propanoyl]-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• Synonyms: ethyl 1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-3-[(2E)-3-phenyl-2-propen-1-yl]-3-piperidinecarboxylate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 0
• Log P: 4.27
• LOG S: -4.96

JChem

• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3628294
• LogD (pH = 7.4): 3.363891
• Log P: 3.3639042
• Molar Refractivity: 129.2137 cm^3
• Polarizability: 45.349884 Å^3
• Polar Surface Area: 64.43 Å^2