N-[1-(cyclohex-1-en-1-yl)ethyl]-2-(1-ethylpiperidin-4-yl)acetamide

• ChemBase编号: 585563
• 分子式: C17H30N2O
• 平均质量: 278.4329
• 单一同位素质量: 278.23581359
• SMILES: C(=O)(NC(C1=CCCCC1)C)CC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NC(C1=CCCCC1)C
• InChI: InChI=1S/C17H30N2O/c1-3-19-11-9-15(10-12-19)13-17(20)18-14(2)16-7-5-4-6-8-16/h7,14-15H,3-6,8-13H2,1-2H3,(H,18,20)
• InChIKey: SPBLFSPDFMBLFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-2-(1-ethylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-2-(1-ethylpiperidin-4-yl)acetamide
• 别名: N-[1-(1-cyclohexen-1-yl)ethyl]-2-(1-ethyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.113214
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.7957523
• LogD (pH = 7.4): 0.77450323
• Log P: 2.4286556
• 摩尔折射率: 85.3494 cm^3
• 极化性: 33.08695 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: 3.17
• LOG S: -3.94
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5