1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 566680
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: n1c(N2CCC(n3cncc3)(C(=O)O)CC2)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C17H22N6O3/c24-13-2-7-22(11-13)14-1-5-19-16(20-14)21-8-3-17(4-9-21,15(25)26)23-10-6-18-12-23/h1,5-6,10,12-13,24H,2-4,7-9,11H2,(H,25,26)
• InChIKey: MCVRDWHIZOPMII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1753795
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.5327171
• LogD (pH = 7.4): -1.1790645
• Log P: -1.0153025
• 摩尔折射率: 96.1948 cm^3
• 极化性: 35.40703 Å^3
• 极化表面积: 107.61 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: 2
• Log P: 0.1
• LOG S: -2.81
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 4