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

• ChemBase编号: 591562
• 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(cc(c3)OC)OC)CC1)O)cc2
• Canonical SMILES: COc1cc(CN2CCC(CC2)(O)c2ccc3c(c2)cc(o3)C(=O)N2CCSCC2)cc(c1)OC
• InChI: InChI=1S/C27H32N2O5S/c1-32-22-13-19(14-23(17-22)33-2)18-28-7-5-27(31,6-8-28)21-3-4-24-20(15-21)16-25(34-24)26(30)29-9-11-35-12-10-29/h3-4,13-17,31H,5-12,18H2,1-2H3
• InChIKey: CFMKDKGPDRNCPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethoxyphenyl)methyl]-4-[2-(thiomorpholine-4-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol
• IUPAC传统名: 1-[(3,5-dimethoxyphenyl)methyl]-4-[2-(thiomorpholine-4-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol
• 别名: 1-(3,5-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): -0.18766348
• LogD (pH = 7.4): 1.5790988
• Log P: 2.303877
• 摩尔折射率: 138.7041 cm^3
• 极化性: 54.33177 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: 2.87
• LOG S: -5.34
• 极化表面积: 75.38 Å^2
• 可自由旋转的化学键: 4