1-[6-(morpholin-4-yl)pyrimidin-4-yl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 846486
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: C1(n2nccc2)(C(=O)O)CCN(c2cc(N3CCOCC3)ncn2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc(c1)N1CCOCC1)n1cccn1
• InChI: InChI=1S/C17H22N6O3/c24-16(25)17(23-5-1-4-20-23)2-6-21(7-3-17)14-12-15(19-13-18-14)22-8-10-26-11-9-22/h1,4-5,12-13H,2-3,6-11H2,(H,24,25)
• InChIKey: GXNOTPNYDRMYEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(morpholin-4-yl)pyrimidin-4-yl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[6-(morpholin-4-yl)pyrimidin-4-yl]-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(6-morpholin-4-ylpyrimidin-4-yl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.816019
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.0345715
• LogD (pH = 7.4): -1.5990294
• Log P: -1.0203717
• 摩尔折射率: 107.8298 cm^3
• 极化性: 35.466747 Å^3
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.01
• LOG S: -2.72
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 4