2-[2-(3-hydroxy-3-methylpiperidin-1-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid

• ChemBase编号: 508957
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1CC(O)(CCC1)C)N1CCOCC1
• Canonical SMILES: OC(=O)C(c1cnc(nc1N1CCOCC1)N1CCCC(C1)(C)O)(C)C
• InChI: InChI=1S/C18H28N4O4/c1-17(2,15(23)24)13-11-19-16(22-6-4-5-18(3,25)12-22)20-14(13)21-7-9-26-10-8-21/h11,25H,4-10,12H2,1-3H3,(H,23,24)
• InChIKey: LFGLLCZJSIMHMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-hydroxy-3-methylpiperidin-1-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid
• IUPAC传统名: 2-[2-(3-hydroxy-3-methylpiperidin-1-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid
• 别名: 2-[2-(3-hydroxy-3-methylpiperidin-1-yl)-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid

理论计算性质

JChem

• Acid pKa: 3.6393738
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.4106089
• LogD (pH = 7.4): -0.36378798
• Log P: 0.43832397
• 摩尔折射率: 99.4383 cm^3
• 极化性: 37.03221 Å^3
• 极化表面积: 99.02 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: 0.97
• LOG S: -2.29
• 极化表面积: 99.02 Å^2
• 可自由旋转的化学键: 4