1-(6-carbamoylpyrazin-2-yl)-4-(3-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 686442
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: n1c(C(=O)N)cncc1N1CCC(C(=O)O)(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1(CCN(CC1)c1cncc(n1)C(=O)N)C(=O)O
• InChI: InChI=1S/C18H20N4O4/c1-12-3-2-4-13(9-12)26-18(17(24)25)5-7-22(8-6-18)15-11-20-10-14(21-15)16(19)23/h2-4,9-11H,5-8H2,1H3,(H2,19,23)(H,24,25)
• InChIKey: UVMYDPBODMUVOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2103875
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.9191867
• LogD (pH = 7.4): -2.0950005
• Log P: 1.348656
• 摩尔折射率: 94.3425 cm^3
• 极化性: 35.458977 Å^3
• 极化表面积: 118.64 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: 2
• Log P: 2.26
• LOG S: -3.73
• 极化表面积: 118.64 Å^2
• 可自由旋转的化学键: 5