ethyl 1-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase ID: 698559
• Molecular Formular: C27H33NO5
• Molecular Mass: 451.55462
• Monoisotopic Mass: 451.23587316
• SMILES: N1(C(=O)/C=C/c2cc(c(cc2)OC)OC)CCC(C(=O)OCC)(CC1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)/C=C/c1ccc(c(c1)OC)OC)CCc1ccccc1
• InChI: InChI=1S/C27H33NO5/c1-4-33-26(30)27(15-14-21-8-6-5-7-9-21)16-18-28(19-17-27)25(29)13-11-22-10-12-23(31-2)24(20-22)32-3/h5-13,20H,4,14-19H2,1-3H3/b13-11+
• InChIKey: SMRYJDBCIHWHRM-ACCUITESSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(2-phenylethyl)piperidine-4-carboxylate
• Synonyms: ethyl 1-[(2E)-3-(3,4-dimethoxyphenyl)-2-propenoyl]-4-(2-phenylethyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.615921
• LogD (pH = 7.4): 4.6159215
• Log P: 4.6159215
• Molar Refractivity: 129.2995 cm^3
• Polarizability: 49.97311 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.41
• LOG S: -5.91
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 6