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

• ChemBase编号: 684976
• 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)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

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.91695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2025429
• LogD (pH = 7.4): 1.5656224
• Log P: 2.303877
• 摩尔折射率: 138.7041 cm^3
• 极化性: 54.333256 Å^3
• 极化表面积: 75.38 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: 1
• Log P: 2.52
• LOG S: -5.25
• 极化表面积: 75.38 Å^2
• 可自由旋转的化学键: 4