5-[4-hydroxy-1-(2-methylpropyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 774631
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)CC(C)C)O)cc2)C(=O)NCC1OCCC1
• Canonical SMILES: CC(CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCC1CCCO1)C
• InChI: InChI=1S/C23H32N2O4/c1-16(2)15-25-9-7-23(27,8-10-25)18-5-6-20-17(12-18)13-21(29-20)22(26)24-14-19-4-3-11-28-19/h5-6,12-13,16,19,27H,3-4,7-11,14-15H2,1-2H3,(H,24,26)
• InChIKey: GJSUBSTWCAWOSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.807245
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3693436
• LogD (pH = 7.4): 0.02531879
• Log P: 1.972804
• 摩尔折射率: 112.9072 cm^3
• 极化性: 44.701057 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: 2.54
• LOG S: -4.87
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 5