2-(1-ethylpiperidin-4-yl)-N-[1-(6-methylpyridin-3-yl)ethyl]acetamide

• ChemBase编号: 726460
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: C(=O)(NC(c1cnc(cc1)C)C)CC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NC(c1ccc(nc1)C)C
• InChI: InChI=1S/C17H27N3O/c1-4-20-9-7-15(8-10-20)11-17(21)19-14(3)16-6-5-13(2)18-12-16/h5-6,12,14-15H,4,7-11H2,1-3H3,(H,19,21)
• InChIKey: PJYFRRNDIFJHLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-N-[1-(6-methylpyridin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-N-[1-(6-methylpyridin-3-yl)ethyl]acetamide
• 别名: 2-(1-ethyl-4-piperidinyl)-N-[1-(6-methyl-3-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.645634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2228005
• LogD (pH = 7.4): -0.37903556
• Log P: 1.2801689
• 摩尔折射率: 85.8786 cm^3
• 极化性: 33.457283 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 1.46
• LOG S: -1.26
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5