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

• ChemBase编号: 425203
• 分子式: C27H32N2O3S
• 平均质量: 464.61958
• 单一同位素质量: 464.21336389
• SMILES: c1(C(=O)N2CCSCC2)oc2c(c1)cc(C1(CCN(Cc3c(cc(cc3)C)C)CC1)O)cc2
• Canonical SMILES: Cc1ccc(c(c1)C)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)N1CCSCC1
• InChI: InChI=1S/C27H32N2O3S/c1-19-3-4-21(20(2)15-19)18-28-9-7-27(31,8-10-28)23-5-6-24-22(16-23)17-25(32-24)26(30)29-11-13-33-14-12-29/h3-6,15-17,31H,7-14,18H2,1-2H3
• InChIKey: DUVFLBJIFIVXEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.916959
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.45662048
• LogD (pH = 7.4): 2.0604055
• Log P: 3.6460626
• 摩尔折射率: 135.8601 cm^3
• 极化性: 52.837708 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.81
• LOG S: -6.27
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4