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

• ChemBase编号: 575678
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: C1(n2cncc2)(C(=O)O)CCN(c2cc(N3CCCCC3)ncn2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc(c1)N1CCCCC1)n1cncc1
• InChI: InChI=1S/C18H24N6O2/c25-17(26)18(24-11-6-19-14-24)4-9-23(10-5-18)16-12-15(20-13-21-16)22-7-2-1-3-8-22/h6,11-14H,1-5,7-10H2,(H,25,26)
• InChIKey: ITSILJRDNXWOHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1438498
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.21937475
• LogD (pH = 7.4): 0.2750495
• Log P: 0.43289778
• 摩尔折射率: 99.8454 cm^3
• 极化性: 36.572838 Å^3
• 极化表面积: 87.38 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: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.46
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4