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

• ChemBase编号: 416813
• 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)(Oc2c(C)cccc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1cncc(n1)C(=O)N)Oc1ccccc1C
• InChI: InChI=1S/C18H20N4O4/c1-12-4-2-3-5-14(12)26-18(17(24)25)6-8-22(9-7-18)15-11-20-10-13(21-15)16(19)23/h2-5,10-11H,6-9H2,1H3,(H2,19,23)(H,24,25)
• InChIKey: MKTJDGBYFGAPGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2162158
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.9136999
• LogD (pH = 7.4): -2.093949
• Log P: 1.348656
• 摩尔折射率: 94.3425 cm^3
• 极化性: 35.4598 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