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

• ChemBase编号: 541661
• 分子式: C17H32N2O2
• 平均质量: 296.44818
• 单一同位素质量: 296.24637827
• SMILES: N1(C(CN2CC(CC=C)(CO)CCC2)(C)C)CCOCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C17H32N2O2/c1-4-6-17(15-20)7-5-8-18(14-17)13-16(2,3)19-9-11-21-12-10-19/h4,20H,1,5-15H2,2-3H3
• InChIKey: KTTXKDXIDHFOKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.061515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8980018
• LogD (pH = 7.4): -0.9085032
• Log P: 1.5851833
• 摩尔折射率: 88.1712 cm^3
• 极化性: 34.70976 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: 1.8
• LOG S: -1.89
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6