1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[2-(thiomorpholine-4-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol

• ChemBase ID: 653930
• Molecular Formular: C28H34N2O4S
• Molecular Mass: 494.64556
• Monoisotopic Mass: 494.22392858
• SMILES: c1(C(=O)N2CCSCC2)oc2c(c1)cc(C1(CCN(Cc3cc(c(cc3C)OC)C)CC1)O)cc2
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)N1CCSCC1
• InChI: InChI=1S/C28H34N2O4S/c1-19-15-25(33-3)20(2)14-22(19)18-29-8-6-28(32,7-9-29)23-4-5-24-21(16-23)17-26(34-24)27(31)30-10-12-35-13-11-30/h4-5,14-17,32H,6-13,18H2,1-3H3
• InChIKey: SFCPIGZCIXMHJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[2-(thiomorpholine-4-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol
• IUPAC Traditional name: 1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[2-(thiomorpholine-4-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol
• Synonyms: 1-(4-methoxy-2,5-dimethylbenzyl)-4-[2-(4-thiomorpholinylcarbonyl)-1-benzofuran-5-yl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.916954
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44119546
• LogD (pH = 7.4): 2.136873
• Log P: 3.4883912
• Molar Refractivity: 142.3233 cm^3
• Polarizability: 55.34652 Å^3
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.73
• LOG S: -6.36
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 4