N-[2-(1-cycloheptylpiperidin-3-yl)ethyl]-3-methylbut-2-enamide

• ChemBase编号: 622220
• 分子式: C19H34N2O
• 平均质量: 306.48606
• 单一同位素质量: 306.26711372
• SMILES: N1(CC(CCNC(=O)C=C(C)C)CCC1)C1CCCCCC1
• Canonical SMILES: CC(=CC(=O)NCCC1CCCN(C1)C1CCCCCC1)C
• InChI: InChI=1S/C19H34N2O/c1-16(2)14-19(22)20-12-11-17-8-7-13-21(15-17)18-9-5-3-4-6-10-18/h14,17-18H,3-13,15H2,1-2H3,(H,20,22)
• InChIKey: KAJLAUXDEJJENE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-cycloheptylpiperidin-3-yl)ethyl]-3-methylbut-2-enamide
• IUPAC传统名: N-[2-(1-cycloheptylpiperidin-3-yl)ethyl]-3-methylbut-2-enamide
• 别名: N-[2-(1-cycloheptylpiperidin-3-yl)ethyl]-3-methylbut-2-enamide

理论计算性质

Provided by Chembridge

• LOG S: -5.07
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1
• Log P: 4.25

JChem

• 摩尔折射率: 94.4511 cm^3
• 极化性: 36.77685 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
• Acid pKa: 16.431854
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.261294
• LogD (pH = 7.4): 0.62083316
• Log P: 3.7554917