1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase编号: 715422
• 分子式: C16H24N2O5
• 平均质量: 324.37216
• 单一同位素质量: 324.16852188
• SMILES: C1(C(=O)O)(CN(Cc2ncc(c(c2)O)OC)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1ncc(c(c1)O)OC)C(=O)O
• InChI: InChI=1S/C16H24N2O5/c1-22-7-5-16(15(20)21)4-3-6-18(11-16)10-12-8-13(19)14(23-2)9-17-12/h8-9H,3-7,10-11H2,1-2H3,(H,17,19)(H,20,21)
• InChIKey: AZYBRWYDPILOQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• 别名: 1-[(4-hydroxy-5-methoxy-2-pyridinyl)methyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8470662
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.9621798
• LogD (pH = 7.4): -2.2585046
• Log P: -1.9596484
• 摩尔折射率: 84.3755 cm^3
• 极化性: 33.02641 Å^3
• 极化表面积: 92.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.37
• LOG S: -2.47
• 极化表面积: 92.12 Å^2
• 可自由旋转的化学键: 7