3-(3-methoxypropyl)-1-[(3-methylpyrazin-2-yl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 596425
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: C1(C(=O)O)(CN(Cc2nccnc2C)CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)Cc1nccnc1C)C(=O)O
• InChI: InChI=1S/C16H25N3O3/c1-13-14(18-8-7-17-13)11-19-9-3-5-16(12-19,15(20)21)6-4-10-22-2/h7-8H,3-6,9-12H2,1-2H3,(H,20,21)
• InChIKey: HYTYMDTYYJDWOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxypropyl)-1-[(3-methylpyrazin-2-yl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(3-methoxypropyl)-1-[(3-methylpyrazin-2-yl)methyl]piperidine-3-carboxylic acid
• 别名: 3-(3-methoxypropyl)-1-[(3-methyl-2-pyrazinyl)methyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1913018
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1497052
• LogD (pH = 7.4): -2.212813
• Log P: -2.1504734
• 摩尔折射率: 82.967 cm^3
• 极化性: 32.576424 Å^3
• 极化表面积: 75.55 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: 6
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.69
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 7