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

• ChemBase编号: 532648
• 分子式: C20H34N2O3
• 平均质量: 350.49556
• 单一同位素质量: 350.25694296
• SMILES: C(=O)(N1CC(CC=C)(CO)CCC1)C1(N2CCOCC2)CCCCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)C1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C20H34N2O3/c1-2-7-19(17-23)8-6-11-21(16-19)18(24)20(9-4-3-5-10-20)22-12-14-25-15-13-22/h2,23H,1,3-17H2
• InChIKey: WPFJDMCTXCZZFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.06069
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.65681773
• LogD (pH = 7.4): 1.909136
• Log P: 2.0151975
• 摩尔折射率: 99.8493 cm^3
• 极化性: 39.184795 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: 2.21
• LOG S: -3.64
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5