5-[1-(2,2-dimethylpropyl)-4-hydroxypiperidin-4-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 573702
• 分子式: C24H31N3O3S
• 平均质量: 441.58624
• 单一同位素质量: 441.20861287
• SMILES: c1(C(=O)N(Cc2ncsc2)C)oc2c(c1)cc(C1(CCN(CC(C)(C)C)CC1)O)cc2
• Canonical SMILES: CN(C(=O)c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)CC(C)(C)C)Cc1cscn1
• InChI: InChI=1S/C24H31N3O3S/c1-23(2,3)15-27-9-7-24(29,8-10-27)18-5-6-20-17(11-18)12-21(30-20)22(28)26(4)13-19-14-31-16-25-19/h5-6,11-12,14,16,29H,7-10,13,15H2,1-4H3
• InChIKey: DUZIFVUXAVGVPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,2-dimethylpropyl)-4-hydroxypiperidin-4-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-[1-(2,2-dimethylpropyl)-4-hydroxypiperidin-4-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 5-[1-(2,2-dimethylpropyl)-4-hydroxy-4-piperidinyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.916999
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6736327
• LogD (pH = 7.4): 0.80820733
• Log P: 2.6206295
• 摩尔折射率: 123.2461 cm^3
• 极化性: 48.420284 Å^3
• 极化表面积: 69.81 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: 5
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.85
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6