N-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-2-phenylpropanamide

• ChemBase编号: 513352
• 分子式: C18H28N2O
• 平均质量: 288.42772
• 单一同位素质量: 288.22016353
• SMILES: C(=O)(C(c1ccccc1)(C)C)NCC1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)CNC(=O)C(c1ccccc1)(C)C
• InChI: InChI=1S/C18H28N2O/c1-4-20-12-8-9-15(14-20)13-19-17(21)18(2,3)16-10-6-5-7-11-16/h5-7,10-11,15H,4,8-9,12-14H2,1-3H3,(H,19,21)
• InChIKey: NEQUDIWDUYHBBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-2-phenylpropanamide
• IUPAC传统名: N-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-2-phenylpropanamide
• 别名: N-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-2-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 16.089909
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.27865443
• LogD (pH = 7.4): 1.2075762
• Log P: 3.0124998
• 摩尔折射率: 88.0789 cm^3
• 极化性: 34.453022 Å^3
• 极化表面积: 32.34 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: 2.59
• LOG S: -3.52
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5