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

• ChemBase编号: 606049
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: C1(n2cncc2)(C(=O)O)CCN(c2cc(N3CCOCC3)ncn2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc(c1)N1CCOCC1)n1cncc1
• InChI: InChI=1S/C17H22N6O3/c24-16(25)17(23-6-3-18-13-23)1-4-21(5-2-17)14-11-15(20-12-19-14)22-7-9-26-10-8-22/h3,6,11-13H,1-2,4-5,7-10H2,(H,24,25)
• InChIKey: PPOKUQBBSLBRNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.3067917
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.256672
• LogD (pH = 7.4): -0.78597003
• Log P: -0.6195708
• 摩尔折射率: 96.7779 cm^3
• 极化性: 35.472023 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: -0.38
• LOG S: -2.4
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 4