3-(3-methoxypropyl)-1-(trimethylpyrimidin-4-yl)piperidine-3-carboxylic acid

• ChemBase编号: 472356
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c1(N2CC(C(=O)O)(CCC2)CCCOC)c(c(nc(n1)C)C)C
• Canonical SMILES: COCCCC1(CCCN(C1)c1nc(C)nc(c1C)C)C(=O)O
• InChI: InChI=1S/C17H27N3O3/c1-12-13(2)18-14(3)19-15(12)20-9-5-7-17(11-20,16(21)22)8-6-10-23-4/h5-11H2,1-4H3,(H,21,22)
• InChIKey: DBYJSNVFMHEQLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxypropyl)-1-(trimethylpyrimidin-4-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(3-methoxypropyl)-1-(trimethylpyrimidin-4-yl)piperidine-3-carboxylic acid
• 别名: 3-(3-methoxypropyl)-1-(2,5,6-trimethyl-4-pyrimidinyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.217175
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5568433
• LogD (pH = 7.4): -0.044092484
• Log P: 0.5187983
• 摩尔折射率: 90.3323 cm^3
• 极化性: 33.88606 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: 1.64
• LOG S: -2.55
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6