4-(2-methoxyphenoxy)-1-(3-methoxypyrazin-2-yl)piperidine-4-carboxylic acid

• ChemBase编号: 557888
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: C1(C(=O)O)(Oc2c(OC)cccc2)CCN(c2c(nccn2)OC)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)c1nccnc1OC)C(=O)O
• InChI: InChI=1S/C18H21N3O5/c1-24-13-5-3-4-6-14(13)26-18(17(22)23)7-11-21(12-8-18)15-16(25-2)20-10-9-19-15/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,22,23)
• InChIKey: RNBAOIJJTMXDPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenoxy)-1-(3-methoxypyrazin-2-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methoxyphenoxy)-1-(3-methoxypyrazin-2-yl)piperidine-4-carboxylic acid
• 别名: 4-(2-methoxyphenoxy)-1-(3-methoxy-2-pyrazinyl)-4-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1912246
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.41820675
• LogD (pH = 7.4): -1.5710285
• Log P: 1.7094793
• 摩尔折射率: 93.8348 cm^3
• 极化性: 35.895065 Å^3
• 极化表面积: 94.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.77
• 极化表面积: 94.01 Å^2
• 可自由旋转的化学键: 6