N-benzyl-N-(3-hydroxy-2-methylpropyl)-2-[1-(propan-2-yl)piperidin-4-yl]acetamide

• ChemBase编号: 732615
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: C(=O)(N(CC(CO)C)Cc1ccccc1)CC1CCN(CC1)C(C)C
• Canonical SMILES: OCC(CN(C(=O)CC1CCN(CC1)C(C)C)Cc1ccccc1)C
• InChI: InChI=1S/C21H34N2O2/c1-17(2)22-11-9-19(10-12-22)13-21(25)23(14-18(3)16-24)15-20-7-5-4-6-8-20/h4-8,17-19,24H,9-16H2,1-3H3
• InChIKey: ZMDKJYJMPCETRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-(3-hydroxy-2-methylpropyl)-2-[1-(propan-2-yl)piperidin-4-yl]acetamide
• IUPAC传统名: N-benzyl-N-(3-hydroxy-2-methylpropyl)-2-(1-isopropylpiperidin-4-yl)acetamide
• 别名: N-benzyl-N-(3-hydroxy-2-methylpropyl)-2-(1-isopropylpiperidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.439443
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.89537024
• LogD (pH = 7.4): 0.51475143
• Log P: 2.4393284
• 摩尔折射率: 103.9148 cm^3
• 极化性: 40.5844 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.04
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8