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

• ChemBase编号: 850768
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(c(CN2C(CCN3CCOCC3)CCCC2)nccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccnc1CN1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C18H27N3O3/c22-18(23)16-5-3-7-19-17(16)14-21-8-2-1-4-15(21)6-9-20-10-12-24-13-11-20/h3,5,7,15H,1-2,4,6,8-14H2,(H,22,23)
• InChIKey: XDWGVGLRDWGOAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)pyridine-3-carboxylic acid
• IUPAC传统名: 2-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)pyridine-3-carboxylic acid
• 别名: 2-{[2-(2-morpholin-4-ylethyl)piperidin-1-yl]methyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.1162086
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1078725
• LogD (pH = 7.4): -1.5617434
• Log P: -1.5684116
• 摩尔折射率: 92.949 cm^3
• 极化性: 36.145676 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.33
• LOG S: -1.35
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6