2-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 695458
• 分子式: C15H26N2O3
• 平均质量: 282.37854
• 单一同位素质量: 282.1943427
• SMILES: C(=O)(N1CCOCC1)CN1CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)CC(=O)N1CCOCC1
• InChI: InChI=1S/C15H26N2O3/c1-2-4-15(13-18)5-3-6-16(12-15)11-14(19)17-7-9-20-10-8-17/h2,18H,1,3-13H2
• InChIKey: SFYZYOSGUZEWTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-1-(morpholin-4-yl)ethanone
• 别名: {3-allyl-1-[2-(4-morpholinyl)-2-oxoethyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.061491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.317658
• LogD (pH = 7.4): -0.58041525
• Log P: -0.012220165
• 摩尔折射率: 78.7953 cm^3
• 极化性: 30.713396 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.06
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5