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

• ChemBase ID: 485629
• Molecular Formular: C24H29NO4
• Molecular Mass: 395.49136
• Monoisotopic Mass: 395.20965841
• SMILES: C1(CN(C(=O)CCc2occc2)CCC1)(C(=O)OCC)C/C=C/c1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCc1ccco1)C/C=C/c1ccccc1
• InChI: InChI=1S/C24H29NO4/c1-2-28-23(27)24(15-6-11-20-9-4-3-5-10-20)16-8-17-25(19-24)22(26)14-13-21-12-7-18-29-21/h3-7,9-12,18H,2,8,13-17,19H2,1H3/b11-6+
• InChIKey: REFWMEXTCYKCQF-IZZDOVSWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.076334
• LogD (pH = 7.4): 4.076334
• Log P: 4.076334
• Molar Refractivity: 113.3883 cm^3
• Polarizability: 43.643272 Å^3
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.49
• LOG S: -4.57
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 7