1-(6-carbamoylpyrazin-2-yl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

• ChemBase编号: 625782
• 分子式: C17H19N5O4
• 平均质量: 357.36386
• 单一同位素质量: 357.14370411
• SMILES: n1c(C(=O)N)cncc1N1CCC(C(=O)O)(Oc2c(nccc2)C)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1cncc(n1)C(=O)N)Oc1cccnc1C
• InChI: InChI=1S/C17H19N5O4/c1-11-13(3-2-6-20-11)26-17(16(24)25)4-7-22(8-5-17)14-10-19-9-12(21-14)15(18)23/h2-3,6,9-10H,4-5,7-8H2,1H3,(H2,18,23)(H,24,25)
• InChIKey: AACXWTGFKUSHHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-carbamoylpyrazin-2-yl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• IUPAC传统名: 1-(6-carbamoylpyrazin-2-yl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• 别名: 1-[6-(aminocarbonyl)pyrazin-2-yl]-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9236195
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.1180465
• LogD (pH = 7.4): -3.4099474
• Log P: -1.8832613
• 摩尔折射率: 91.7359 cm^3
• 极化性: 34.60785 Å^3
• 极化表面积: 131.53 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: 7
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.83
• 极化表面积: 131.53 Å^2
• 可自由旋转的化学键: 5