6-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}pyridine-2-carboxylic acid

• ChemBase编号: 613826
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: n1c(N2CCC(C(N3CCOCC3)C)CC2)cccc1C(=O)O
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C17H25N3O3/c1-13(19-9-11-23-12-10-19)14-5-7-20(8-6-14)16-4-2-3-15(18-16)17(21)22/h2-4,13-14H,5-12H2,1H3,(H,21,22)
• InChIKey: NDCRQOPAWXXBOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}pyridine-2-carboxylic acid
• IUPAC传统名: 6-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}pyridine-2-carboxylic acid
• 别名: 6-{4-[1-(4-morpholinyl)ethyl]-1-piperidinyl}-2-pyridinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 1.7048571
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6967475
• LogD (pH = 7.4): -0.6042565
• Log P: -0.6312587
• 摩尔折射率: 89.2898 cm^3
• 极化性: 33.93681 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.19
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4