2-(1-ethylpiperidin-4-yl)-N-[1-(4-methylpyridin-2-yl)propyl]acetamide

• ChemBase编号: 529392
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: C(=O)(NC(c1nccc(c1)C)CC)CC1CCN(CC1)CC
• Canonical SMILES: CCC(c1nccc(c1)C)NC(=O)CC1CCN(CC1)CC
• InChI: InChI=1S/C18H29N3O/c1-4-16(17-12-14(3)6-9-19-17)20-18(22)13-15-7-10-21(5-2)11-8-15/h6,9,12,15-16H,4-5,7-8,10-11,13H2,1-3H3,(H,20,22)
• InChIKey: MOQDIWYGJBWARX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-N-[1-(4-methylpyridin-2-yl)propyl]acetamide
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-N-[1-(4-methylpyridin-2-yl)propyl]acetamide
• 别名: 2-(1-ethylpiperidin-4-yl)-N-[1-(4-methylpyridin-2-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.021265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.88317084
• LogD (pH = 7.4): 0.7631821
• Log P: 2.4184036
• 摩尔折射率: 90.4052 cm^3
• 极化性: 35.30026 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -1.67
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6