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

• ChemBase编号: 534798
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: C1(C(=O)O)(Oc2c(OC)cccc2)CCN(c2nccnc2C)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)c1nccnc1C)C(=O)O
• InChI: InChI=1S/C18H21N3O4/c1-13-16(20-10-9-19-13)21-11-7-18(8-12-21,17(22)23)25-15-6-4-3-5-14(15)24-2/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,22,23)
• InChIKey: JDZIPHKPNBRQCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3587472
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5803022
• LogD (pH = 7.4): -1.8467112
• Log P: 1.3520697
• 摩尔折射率: 91.6496 cm^3
• 极化性: 35.10324 Å^3
• 极化表面积: 84.78 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: 2.07
• LOG S: -3.08
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 5