N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide

• ChemBase编号: 428777
• 分子式: C22H42N4O
• 平均质量: 378.59508
• 单一同位素质量: 378.33586198
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)CC2CC(NC(C2)(C)C)(C)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)CC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C22H42N4O/c1-21(2)14-17(15-22(3,4)24-21)13-20(27)23-18-7-6-10-26(16-18)19-8-11-25(5)12-9-19/h17-19,24H,6-16H2,1-5H3,(H,23,27)
• InChIKey: WYFWVDHCNSSSHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
• 别名: N-(1'-methyl-1,4'-bipiperidin-3-yl)-2-(2,2,6,6-tetramethyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.18571
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.655662
• LogD (pH = 7.4): -3.578393
• Log P: 1.3908857
• 摩尔折射率: 113.1647 cm^3
• 极化性: 44.862057 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.38
• LOG S: -2.38
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 4