6-{[2-(pyridin-3-yl)morpholin-4-yl]methyl}pyridine-2-carboxylic acid

• ChemBase编号: 361473
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: n1c(C(=O)O)cccc1CN1CC(c2cnccc2)OCC1
• Canonical SMILES: OC(=O)c1cccc(n1)CN1CCOC(C1)c1cccnc1
• InChI: InChI=1S/C16H17N3O3/c20-16(21)14-5-1-4-13(18-14)10-19-7-8-22-15(11-19)12-3-2-6-17-9-12/h1-6,9,15H,7-8,10-11H2,(H,20,21)
• InChIKey: YOUVVRRWOGFJQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[2-(pyridin-3-yl)morpholin-4-yl]methyl}pyridine-2-carboxylic acid
• IUPAC传统名: 6-{[2-(pyridin-3-yl)morpholin-4-yl]methyl}pyridine-2-carboxylic acid
• 别名: 6-[(2-pyridin-3-ylmorpholin-4-yl)methyl]pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9987211
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9285069
• LogD (pH = 7.4): -2.1176863
• Log P: -0.7909542
• 摩尔折射率: 80.0062 cm^3
• 极化性: 31.161856 Å^3
• 极化表面积: 75.55 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: 6
• 质子供体: 1
• Log P: -0.64
• LOG S: 0.46
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4