1-[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]-2-(pyridin-3-yloxy)ethan-1-one

• ChemBase编号: 335849
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: N1(C(=O)COc2cnccc2)C(CC=C)(CC=C)CCCC1
• Canonical SMILES: C=CCC1(CC=C)CCCCN1C(=O)COc1cccnc1
• InChI: InChI=1S/C18H24N2O2/c1-3-9-18(10-4-2)11-5-6-13-20(18)17(21)15-22-16-8-7-12-19-14-16/h3-4,7-8,12,14H,1-2,5-6,9-11,13,15H2
• InChIKey: WTTDCSONXWQRCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]-2-(pyridin-3-yloxy)ethan-1-one
• IUPAC传统名: 1-[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]-2-(pyridin-3-yloxy)ethanone
• 别名: 3-[2-(2,2-diallylpiperidin-1-yl)-2-oxoethoxy]pyridine

理论计算性质

JChem

• Acid pKa: 16.516153
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5243592
• LogD (pH = 7.4): 2.5891106
• Log P: 2.590019
• 摩尔折射率: 87.6017 cm^3
• 极化性: 34.045082 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.26
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7