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

• ChemBase编号: 568234
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1CC(CO)(CCC1)C)N1CCOCC1
• Canonical SMILES: OCC1(C)CCCN(C1)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C19H30N4O4/c1-18(2,16(25)26)14-11-20-17(21-15(14)22-7-9-27-10-8-22)23-6-4-5-19(3,12-23)13-24/h11,24H,4-10,12-13H2,1-3H3,(H,25,26)
• InChIKey: WCVUVIWXUJADIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6847463
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.6703724
• LogD (pH = 7.4): -0.08824447
• Log P: 0.6977447
• 摩尔折射率: 104.083 cm^3
• 极化性: 38.86316 Å^3
• 极化表面积: 99.02 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: 6
• 质子供体: 2
• Log P: 1.33
• LOG S: -2.7
• 极化表面积: 99.02 Å^2
• 可自由旋转的化学键: 5