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

• ChemBase编号: 387310
• 分子式: C17H24ClN3O3
• 平均质量: 353.84376
• 单一同位素质量: 353.15061932
• SMILES: n1c(C(=O)O)c(ccc1N1CCC(C(N2CCOCC2)C)CC1)Cl
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)c1ccc(c(n1)C(=O)O)Cl
• InChI: InChI=1S/C17H24ClN3O3/c1-12(20-8-10-24-11-9-20)13-4-6-21(7-5-13)15-3-2-14(18)16(19-15)17(22)23/h2-3,12-13H,4-11H2,1H3,(H,22,23)
• InChIKey: KVNVPDIYYVXJER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}pyridine-2-carboxylic acid
• IUPAC传统名: 3-chloro-6-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}pyridine-2-carboxylic acid
• 别名: 3-chloro-6-{4-[1-(4-morpholinyl)ethyl]-1-piperidinyl}-2-pyridinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 1.181174
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.08849108
• LogD (pH = 7.4): 0.030377341
• Log P: 0.049290672
• 摩尔折射率: 94.0946 cm^3
• 极化性: 35.867268 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: 1.3
• LOG S: -2.89
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4