{1-[2-(morpholin-4-yl)ethyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase编号: 766547
• 分子式: C15H28N2O2
• 平均质量: 268.39502
• 单一同位素质量: 268.21507815
• SMILES: N1(CC(CC=C)(CO)CCC1)CCN1CCOCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)CCN1CCOCC1
• InChI: InChI=1S/C15H28N2O2/c1-2-4-15(14-18)5-3-6-17(13-15)8-7-16-9-11-19-12-10-16/h2,18H,1,3-14H2
• InChIKey: XZUHRXJPCUGPCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-(morpholin-4-yl)ethyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[2-(morpholin-4-yl)ethyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• 别名: [3-allyl-1-(2-morpholin-4-ylethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.061512
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4486682
• LogD (pH = 7.4): -1.0168701
• Log P: 0.88803154
• 摩尔折射率: 79.1142 cm^3
• 极化性: 31.023092 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -1.09
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6