ethyl 2-[3-(morpholin-4-yl)piperidin-1-yl]pyridine-3-carboxylate

• ChemBase编号: 480645
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(N2CC(N3CCOCC3)CCC2)c(C(=O)OCC)cccn1
• Canonical SMILES: CCOC(=O)c1cccnc1N1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C17H25N3O3/c1-2-23-17(21)15-6-3-7-18-16(15)20-8-4-5-14(13-20)19-9-11-22-12-10-19/h3,6-7,14H,2,4-5,8-13H2,1H3
• InChIKey: OYGPXCPUYPMLNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[3-(morpholin-4-yl)piperidin-1-yl]pyridine-3-carboxylate
• IUPAC传统名: ethyl 2-[3-(morpholin-4-yl)piperidin-1-yl]pyridine-3-carboxylate
• 别名: ethyl 2-[3-(4-morpholinyl)-1-piperidinyl]nicotinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6928927
• LogD (pH = 7.4): 1.9713416
• Log P: 2.0840683
• 摩尔折射率: 89.7219 cm^3
• 极化性: 34.180904 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 1.34
• LOG S: -1.67
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5