2-(1-ethylpiperidin-4-yl)-N-(1-phenylpiperidin-4-yl)acetamide

• ChemBase编号: 840204
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: N1(CCC(NC(=O)CC2CCN(CC2)CC)CC1)c1ccccc1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NC1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C20H31N3O/c1-2-22-12-8-17(9-13-22)16-20(24)21-18-10-14-23(15-11-18)19-6-4-3-5-7-19/h3-7,17-18H,2,8-16H2,1H3,(H,21,24)
• InChIKey: UCWXJSUGMIWMQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-N-(1-phenylpiperidin-4-yl)acetamide
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-N-(1-phenylpiperidin-4-yl)acetamide
• 别名: 2-(1-ethyl-4-piperidinyl)-N-(1-phenyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.142178
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2930297
• LogD (pH = 7.4): 0.4857687
• Log P: 2.1433494
• 摩尔折射率: 100.3622 cm^3
• 极化性: 38.53909 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.63
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5