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

• ChemBase编号: 689698
• 分子式: C25H36N2O4
• 平均质量: 428.56434
• 单一同位素质量: 428.26750764
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)CC(CC)CC)O)cc2)C(=O)NCC1OCCC1
• Canonical SMILES: CCC(CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCC1CCCO1)CC
• InChI: InChI=1S/C25H36N2O4/c1-3-18(4-2)17-27-11-9-25(29,10-12-27)20-7-8-22-19(14-20)15-23(31-22)24(28)26-16-21-6-5-13-30-21/h7-8,14-15,18,21,29H,3-6,9-13,16-17H2,1-2H3,(H,26,28)
• InChIKey: XHPJMMRFBKKUKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.807274
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.56264144
• LogD (pH = 7.4): 0.57258874
• Log P: 2.8619413
• 摩尔折射率: 122.1092 cm^3
• 极化性: 48.385395 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.6
• LOG S: -5.39
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 6