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

• ChemBase ID: 394024
• Molecular Formular: C29H34N2O5
• Molecular Mass: 490.59066
• Monoisotopic Mass: 490.2467722
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)C/C=C/c1c(OC)cccc1)O)cc2)C(=O)NCC1OCCC1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCC1CCCO1
• InChI: InChI=1S/C29H34N2O5/c1-34-25-9-3-2-6-21(25)7-4-14-31-15-12-29(33,13-16-31)23-10-11-26-22(18-23)19-27(36-26)28(32)30-20-24-8-5-17-35-24/h2-4,6-7,9-11,18-19,24,33H,5,8,12-17,20H2,1H3,(H,30,32)/b7-4+
• InChIKey: WFASGJSBRKLYIZ-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-hydroxy-1-[(2E)-3-(2-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-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• Synonyms: 5-{4-hydroxy-1-[(2E)-3-(2-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): 0.47289306
• LogD (pH = 7.4): 2.232655
• Log P: 2.9052184
• Molar Refractivity: 140.5574 cm^3
• Polarizability: 54.80752 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: -6.36
• Polar Surface Area: 84.17 Å^2
• Rotatable Bonds: 7