{3-ethyl-1-[1-(morpholin-4-yl)cyclohexanecarbonyl]piperidin-3-yl}methanol

• ChemBase编号: 502414
• 分子式: C19H34N2O3
• 平均质量: 338.48486
• 单一同位素质量: 338.25694296
• SMILES: C(=O)(N1CC(CO)(CCC1)CC)C1(N2CCOCC2)CCCCC1
• Canonical SMILES: CCC1(CO)CCCN(C1)C(=O)C1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C19H34N2O3/c1-2-18(16-22)7-6-10-20(15-18)17(23)19(8-4-3-5-9-19)21-11-13-24-14-12-21/h22H,2-16H2,1H3
• InChIKey: DWCYRHZJMQOQNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.42
• 极化表面积: 53.01 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.070929
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.51623696
• LogD (pH = 7.4): 1.7685554
• Log P: 1.8746169
• 摩尔折射率: 95.2042 cm^3
• 极化性: 37.58764 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4