methyl (2R,4S)-1-[(2E,4E)-5-(4-chlorophenyl)penta-2,4-dien-1-yl]-4-hydroxypiperidine-2-carboxylate

• ChemBase ID: 444366
• Molecular Formular: C18H22ClNO3
• Molecular Mass: 335.82518
• Monoisotopic Mass: 335.12882125
• SMILES: [C@H]1(N(CC[C@@H](C1)O)C/C=C/C=C/c1ccc(Cl)cc1)C(=O)OC
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1C/C=C/C=C/c1ccc(cc1)Cl
• InChI: InChI=1S/C18H22ClNO3/c1-23-18(22)17-13-16(21)10-12-20(17)11-4-2-3-5-14-6-8-15(19)9-7-14/h2-9,16-17,21H,10-13H2,1H3/b4-2+,5-3+/t16-,17+/m0/s1
• InChIKey: LHAUUSNSFYRLLX-PEBBZSNMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R,4S)-1-[(2E,4E)-5-(4-chlorophenyl)penta-2,4-dien-1-yl]-4-hydroxypiperidine-2-carboxylate
• IUPAC Traditional name: methyl (2R,4S)-1-[(2E,4E)-5-(4-chlorophenyl)penta-2,4-dien-1-yl]-4-hydroxypiperidine-2-carboxylate
• Synonyms: methyl (2R*,4S*)-1-[(2E,4E)-5-(4-chlorophenyl)penta-2,4-dien-1-yl]-4-hydroxypiperidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1479
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9532704
• LogD (pH = 7.4): 2.777086
• Log P: 2.809712
• Molar Refractivity: 94.366 cm^3
• Polarizability: 36.061268 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.89
• LOG S: -3.11
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6