1-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-4-hydroxypiperidine-4-carboxylic acid

• ChemBase编号: 832006
• 分子式: C14H19FN4O4
• 平均质量: 326.3234632
• 单一同位素质量: 326.13903333
• SMILES: n1c(N2CCC(C(=O)O)(CC2)O)ncc(c1N1CCOCC1)F
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)c1ncc(c(n1)N1CCOCC1)F
• InChI: InChI=1S/C14H19FN4O4/c15-10-9-16-13(17-11(10)18-5-7-23-8-6-18)19-3-1-14(22,2-4-19)12(20)21/h9,22H,1-8H2,(H,20,21)
• InChIKey: YSFIPRCMDSXBNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0340662
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.6314842
• LogD (pH = 7.4): -2.8935337
• Log P: -1.0608271
• 摩尔折射率: 80.9786 cm^3
• 极化性: 29.524689 Å^3
• 极化表面积: 99.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.59
• LOG S: -1.69
• 极化表面积: 99.02 Å^2
• 可自由旋转的化学键: 3