1-[5-(1-carboxy-1-methylethyl)-4-(morpholin-4-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid

• ChemBase编号: 597444
• 分子式: C18H26N4O5
• 平均质量: 378.42284
• 单一同位素质量: 378.19031995
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1CCC(C(=O)O)CC1)N1CCOCC1
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C18H26N4O5/c1-18(2,16(25)26)13-11-19-17(20-14(13)21-7-9-27-10-8-21)22-5-3-12(4-6-22)15(23)24/h11-12H,3-10H2,1-2H3,(H,23,24)(H,25,26)
• InChIKey: IWWXOGRKAFSKLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(1-carboxy-1-methylethyl)-4-(morpholin-4-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[5-(1-carboxy-1-methylethyl)-4-(morpholin-4-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid
• 别名: 1-[5-(1-carboxy-1-methylethyl)-4-morpholin-4-ylpyrimidin-2-yl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3562796
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -1.0828602
• LogD (pH = 7.4): -3.492169
• Log P: 0.23463851
• 摩尔折射率: 99.6785 cm^3
• 极化性: 36.989307 Å^3
• 极化表面积: 116.09 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: 7
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.41
• 极化表面积: 116.09 Å^2
• 可自由旋转的化学键: 5