1-[(3,4-dimethoxyphenyl)methyl]-4-[2-(thiomorpholine-4-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol

• ChemBase ID: 684976
• Molecular Formular: C27H32N2O5S
• Molecular Mass: 496.61838
• Monoisotopic Mass: 496.20319313
• SMILES: c1(C(=O)N2CCSCC2)oc2c(c1)cc(C1(CCN(Cc3cc(c(cc3)OC)OC)CC1)O)cc2
• Canonical SMILES: COc1cc(ccc1OC)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)N1CCSCC1
• InChI: InChI=1S/C27H32N2O5S/c1-32-23-5-3-19(15-24(23)33-2)18-28-9-7-27(31,8-10-28)21-4-6-22-20(16-21)17-25(34-22)26(30)29-11-13-35-14-12-29/h3-6,15-17,31H,7-14,18H2,1-2H3
• InChIKey: OAXYZCWKEVEEJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-dimethoxyphenyl)methyl]-4-[2-(thiomorpholine-4-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol
• IUPAC Traditional name: 1-[(3,4-dimethoxyphenyl)methyl]-4-[2-(thiomorpholine-4-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol
• Synonyms: 1-(3,4-dimethoxybenzyl)-4-[2-(4-thiomorpholinylcarbonyl)-1-benzofuran-5-yl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.91695
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2025429
• LogD (pH = 7.4): 1.5656224
• Log P: 2.303877
• Molar Refractivity: 138.7041 cm^3
• Polarizability: 54.333256 Å^3
• Polar Surface Area: 75.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.52
• LOG S: -5.25
• Polar Surface Area: 75.38 Å^2
• Rotatable Bonds: 4