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

• ChemBase编号: 539920
• 分子式: C24H34N2O4
• 平均质量: 414.53776
• 单一同位素质量: 414.25185758
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC(C)(C)C)CC1)O)cc2)C(=O)NCC1OCCC1
• Canonical SMILES: O=C(c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)CC(C)(C)C)NCC1CCCO1
• InChI: InChI=1S/C24H34N2O4/c1-23(2,3)16-26-10-8-24(28,9-11-26)18-6-7-20-17(13-18)14-21(30-20)22(27)25-15-19-5-4-12-29-19/h6-7,13-14,19,28H,4-5,8-12,15-16H2,1-3H3,(H,25,27)
• InChIKey: FDUWTNATJVVNOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.807239
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.94334954
• LogD (pH = 7.4): 0.53829384
• Log P: 2.3508048
• 摩尔折射率: 117.3053 cm^3
• 极化性: 46.543053 Å^3
• 极化表面积: 74.94 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: 2
• Log P: 2.94
• LOG S: -5.05
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 6