5-chloro-6-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}pyridine-3-carboxylic acid

• ChemBase编号: 536901
• 分子式: C17H24ClN3O3
• 平均质量: 353.84376
• 单一同位素质量: 353.15061932
• SMILES: c1(ncc(C(=O)O)cc1Cl)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)c1ncc(cc1Cl)C(=O)O
• InChI: InChI=1S/C17H24ClN3O3/c1-12(20-6-8-24-9-7-20)13-2-4-21(5-3-13)16-15(18)10-14(11-19-16)17(22)23/h10-13H,2-9H2,1H3,(H,22,23)
• InChIKey: VVJOHQOFZVSCMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-6-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}pyridine-3-carboxylic acid
• IUPAC传统名: 5-chloro-6-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}pyridine-3-carboxylic acid
• 别名: 5-chloro-6-{4-[1-(4-morpholinyl)ethyl]-1-piperidinyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 1.8409904
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.365576
• LogD (pH = 7.4): -0.35923463
• Log P: -0.33520922
• 摩尔折射率: 94.4666 cm^3
• 极化性: 35.85954 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: 2.84
• LOG S: -4.21
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4