1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-4-[2-(thiomorpholine-4-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol

• ChemBase ID: 404984
• Molecular Formular: C28H32N2O4S
• Molecular Mass: 492.62968
• Monoisotopic Mass: 492.20827851
• SMILES: c1(C(=O)N2CCSCC2)oc2c(c1)cc(C1(CCN(CC1)C/C=C/c1c(OC)cccc1)O)cc2
• Canonical SMILES: COc1ccccc1/C=C/CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)N1CCSCC1
• InChI: InChI=1S/C28H32N2O4S/c1-33-24-7-3-2-5-21(24)6-4-12-29-13-10-28(32,11-14-29)23-8-9-25-22(19-23)20-26(34-25)27(31)30-15-17-35-18-16-30/h2-9,19-20,32H,10-18H2,1H3/b6-4+
• InChIKey: GZEYJNXAWJUPNB-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-4-[2-(thiomorpholine-4-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol
• IUPAC Traditional name: 1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-4-[2-(thiomorpholine-4-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol
• Synonyms: 1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-4-[2-(4-thiomorpholinylcarbonyl)-1-benzofuran-5-yl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.91695
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6392105
• LogD (pH = 7.4): 2.3989627
• Log P: 3.071464
• Molar Refractivity: 142.5595 cm^3
• Polarizability: 55.340317 Å^3
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.38
• LOG S: -6.43
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 5