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

• ChemBase编号: 653930
• 分子式: C28H34N2O4S
• 平均质量: 494.64556
• 单一同位素质量: 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

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.916954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44119546
• LogD (pH = 7.4): 2.136873
• Log P: 3.4883912
• 摩尔折射率: 142.3233 cm^3
• 极化性: 55.34652 Å^3
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.73
• LOG S: -6.36
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 4