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

• ChemBase编号: 788363
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: C1(C(=O)O)(Oc2c(nccc2)C)CCN(c2cc(C(=O)N)ccn2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1nccc(c1)C(=O)N)Oc1cccnc1C
• InChI: InChI=1S/C18H20N4O4/c1-12-14(3-2-7-20-12)26-18(17(24)25)5-9-22(10-6-18)15-11-13(16(19)23)4-8-21-15/h2-4,7-8,11H,5-6,9-10H2,1H3,(H2,19,23)(H,24,25)
• InChIKey: LKEXQEIJDBBNOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0946684
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2944211
• LogD (pH = 7.4): -2.543305
• Log P: -1.2676028
• 摩尔折射率: 94.2648 cm^3
• 极化性: 35.449017 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: 0.85
• LOG S: -2.52
• 极化表面积: 118.64 Å^2
• 可自由旋转的化学键: 5