5-{4-hydroxy-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase ID: 489015
• Molecular Formular: C29H34N2O5
• Molecular Mass: 490.59066
• Monoisotopic Mass: 490.2467722
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)C/C=C/c1ccc(cc1)OC)O)cc2)C(=O)NCC1OCCC1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCC1CCCO1
• InChI: InChI=1S/C29H34N2O5/c1-34-24-9-6-21(7-10-24)4-2-14-31-15-12-29(33,13-16-31)23-8-11-26-22(18-23)19-27(36-26)28(32)30-20-25-5-3-17-35-25/h2,4,6-11,18-19,25,33H,3,5,12-17,20H2,1H3,(H,30,32)/b4-2+
• InChIKey: WDIOCEMXTKVHHR-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-hydroxy-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 5-{4-hydroxy-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• Synonyms: 5-{4-hydroxy-1-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.807199
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.26410282
• LogD (pH = 7.4): 2.0382335
• Log P: 2.9052184
• Molar Refractivity: 140.5574 cm^3
• Polarizability: 54.805225 Å^3
• Polar Surface Area: 84.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.38
• LOG S: -6.22
• Polar Surface Area: 84.17 Å^2
• Rotatable Bonds: 7