4-[(2-methylpyridin-3-yl)oxy]-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 561640
• 分子式: C17H23N3O5
• 平均质量: 349.38162
• 单一同位素质量: 349.16377085
• SMILES: C(=O)(N1CCC(C(=O)O)(Oc2c(nccc2)C)CC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)N1CCC(CC1)(Oc1cccnc1C)C(=O)O
• InChI: InChI=1S/C17H23N3O5/c1-13-14(3-2-6-18-13)25-17(15(21)22)4-7-19(8-5-17)16(23)20-9-11-24-12-10-20/h2-3,6H,4-5,7-12H2,1H3,(H,21,22)
• InChIKey: CZKRMXJAZCUCHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylpyridin-3-yl)oxy]-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-[(2-methylpyridin-3-yl)oxy]-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-[(2-methylpyridin-3-yl)oxy]-1-(morpholin-4-ylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4996283
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1877334
• LogD (pH = 7.4): -3.516549
• Log P: -2.0439563
• 摩尔折射率: 88.3471 cm^3
• 极化性: 34.334126 Å^3
• 极化表面积: 92.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.35
• 极化表面积: 92.2 Å^2
• 可自由旋转的化学键: 3