1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid

• ChemBase编号: 674875
• 分子式: C15H23FN4O3
• 平均质量: 326.3665232
• 单一同位素质量: 326.17541884
• SMILES: n1c(N2CC(C(=O)O)(CCC2)CCCOC)ncc(c1NC)F
• Canonical SMILES: COCCCC1(CCCN(C1)c1ncc(c(n1)NC)F)C(=O)O
• InChI: InChI=1S/C15H23FN4O3/c1-17-12-11(16)9-18-14(19-12)20-7-3-5-15(10-20,13(21)22)6-4-8-23-2/h9H,3-8,10H2,1-2H3,(H,21,22)(H,17,18,19)
• InChIKey: YICHOWUSQCKIIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• 别名: 1-[5-fluoro-4-(methylamino)-2-pyrimidinyl]-3-(3-methoxypropyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.984478
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.38410205
• LogD (pH = 7.4): -1.1545366
• Log P: 0.63539815
• 摩尔折射率: 86.4314 cm^3
• 极化性: 31.354532 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.78
• LOG S: -3.56
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 7