1-(4-ethyl-5-methylpyrimidin-2-yl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase编号: 473028
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c1(N2CC(C(=O)O)(CCC2)CCOC)nc(c(cn1)C)CC
• Canonical SMILES: COCCC1(CCCN(C1)c1ncc(c(n1)CC)C)C(=O)O
• InChI: InChI=1S/C16H25N3O3/c1-4-13-12(2)10-17-15(18-13)19-8-5-6-16(11-19,14(20)21)7-9-22-3/h10H,4-9,11H2,1-3H3,(H,20,21)
• InChIKey: IPUQJJPKZDVUBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethyl-5-methylpyrimidin-2-yl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(4-ethyl-5-methylpyrimidin-2-yl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• 别名: 1-(4-ethyl-5-methyl-2-pyrimidinyl)-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.367379
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2620274
• LogD (pH = 7.4): -0.43425617
• Log P: 2.165616
• 摩尔折射率: 85.3663 cm^3
• 极化性: 32.12925 Å^3
• 极化表面积: 75.55 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: 1
• Log P: 2.73
• LOG S: -3.38
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6