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

• ChemBase编号: 513047
• 分子式: C14H21FN4O3
• 平均质量: 312.3399432
• 单一同位素质量: 312.15976877
• SMILES: n1c(N2CC(C(=O)O)(CCC2)CCOC)ncc(c1NC)F
• Canonical SMILES: COCCC1(CCCN(C1)c1ncc(c(n1)NC)F)C(=O)O
• InChI: InChI=1S/C14H21FN4O3/c1-16-11-10(15)8-17-13(18-11)19-6-3-4-14(9-19,12(20)21)5-7-22-2/h8H,3-7,9H2,1-2H3,(H,20,21)(H,16,17,18)
• InChIKey: BGXDFQCZCARYPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9080274
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.120048426
• LogD (pH = 7.4): -1.6381925
• Log P: 0.1351245
• 摩尔折射率: 81.8304 cm^3
• 极化性: 29.53379 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.55
• LOG S: -3.26
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6