1-(2,5-dimethylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid

• ChemBase编号: 718723
• 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)CCCOC)nc(ncc1C)C
• Canonical SMILES: COCCCC1(CCCN(C1)c1nc(C)ncc1C)C(=O)O
• InChI: InChI=1S/C16H25N3O3/c1-12-10-17-13(2)18-14(12)19-8-4-6-16(11-19,15(20)21)7-5-9-22-3/h10H,4-9,11H2,1-3H3,(H,20,21)
• InChIKey: OJICLQIEJJKCTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(2,5-dimethylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• 别名: 1-(2,5-dimethyl-4-pyrimidinyl)-3-(3-methoxypropyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1426964
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8521946
• LogD (pH = 7.4): -0.24992208
• Log P: 0.90182734
• 摩尔折射率: 85.7408 cm^3
• 极化性: 32.127537 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: 1.18
• LOG S: -2.06
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6