1-[5-(1-carboxy-1-methylethyl)-4-(morpholin-4-yl)pyrimidin-2-yl]piperidine-3-carboxylic acid

• ChemBase编号: 652619
• 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)cnc1N1CC(C(=O)O)CCC1)N1CCOCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C18H26N4O5/c1-18(2,16(25)26)13-10-19-17(20-14(13)21-6-8-27-9-7-21)22-5-3-4-12(11-22)15(23)24/h10,12H,3-9,11H2,1-2H3,(H,23,24)(H,25,26)
• InChIKey: SGNLQGGKRVDUNB-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-3-carboxylic acid
• IUPAC传统名: 1-[5-(1-carboxy-1-methylethyl)-4-(morpholin-4-yl)pyrimidin-2-yl]piperidine-3-carboxylic acid
• 别名: 1-[5-(1-carboxy-1-methylethyl)-4-morpholin-4-ylpyrimidin-2-yl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.42155
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -0.9023462
• LogD (pH = 7.4): -3.3215597
• Log P: 0.41338193
• 摩尔折射率: 99.5245 cm^3
• 极化性: 36.989292 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: 1.03
• LOG S: -2.44
• 极化表面积: 116.09 Å^2
• 可自由旋转的化学键: 5