6-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}pyridine-2-carboxylic acid

• ChemBase编号: 478993
• 分子式: C13H18N2O4
• 平均质量: 266.29302
• 单一同位素质量: 266.12665707
• SMILES: n1c(C(=O)O)cccc1CN(CC1OCCOC1)C
• Canonical SMILES: CN(CC1COCCO1)Cc1cccc(n1)C(=O)O
• InChI: InChI=1S/C13H18N2O4/c1-15(8-11-9-18-5-6-19-11)7-10-3-2-4-12(14-10)13(16)17/h2-4,11H,5-9H2,1H3,(H,16,17)
• InChIKey: XLTAZYAYTUDERO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}pyridine-2-carboxylic acid
• IUPAC传统名: 6-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}pyridine-2-carboxylic acid
• 别名: 6-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4065866
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0305777
• LogD (pH = 7.4): -2.4559083
• Log P: -2.028467
• 摩尔折射率: 68.594 cm^3
• 极化性: 26.883354 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.58
• LOG S: -0.65
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 5