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

• ChemBase编号: 662588
• 分子式: C27H32N2O5S
• 平均质量: 496.61838
• 单一同位素质量: 496.20319313
• SMILES: c1(C(=O)N2CCSCC2)oc2c(c1)cc(C1(CCN(Cc3cc(c(cc3)O)OCC)CC1)O)cc2
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)N1CCSCC1
• InChI: InChI=1S/C27H32N2O5S/c1-2-33-24-15-19(3-5-22(24)30)18-28-9-7-27(32,8-10-28)21-4-6-23-20(16-21)17-25(34-23)26(31)29-11-13-35-14-12-29/h3-6,15-17,30,32H,2,7-14,18H2,1H3
• InChIKey: DIEMSBXWUBVYNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-ethoxy-4-hydroxyphenyl)methyl]-4-[2-(thiomorpholine-4-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol
• IUPAC传统名: 1-[(3-ethoxy-4-hydroxyphenyl)methyl]-4-[2-(thiomorpholine-4-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol
• 别名: 1-(3-ethoxy-4-hydroxybenzyl)-4-[2-(4-thiomorpholinylcarbonyl)-1-benzofuran-5-yl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 9.922656
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 6.557327E-4
• LogD (pH = 7.4): 1.7680907
• Log P: 2.417753
• 摩尔折射率: 138.9704 cm^3
• 极化性: 54.26138 Å^3
• 极化表面积: 86.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.57
• LOG S: -5.85
• 极化表面积: 86.38 Å^2
• 可自由旋转的化学键: 4