3-(3-methylbut-2-en-1-yl)-1-(2-methylpyrimidin-4-yl)piperidine-3-carboxylic acid

• ChemBase编号: 775974
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: C1(C(=O)O)(CN(c2nc(ncc2)C)CCC1)CC=C(C)C
• Canonical SMILES: CC(=CCC1(CCCN(C1)c1ccnc(n1)C)C(=O)O)C
• InChI: InChI=1S/C16H23N3O2/c1-12(2)5-8-16(15(20)21)7-4-10-19(11-16)14-6-9-17-13(3)18-14/h5-6,9H,4,7-8,10-11H2,1-3H3,(H,20,21)
• InChIKey: XIUGDUFOEISLMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylbut-2-en-1-yl)-1-(2-methylpyrimidin-4-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(3-methylbut-2-en-1-yl)-1-(2-methylpyrimidin-4-yl)piperidine-3-carboxylic acid
• 别名: 3-(3-methyl-2-buten-1-yl)-1-(2-methyl-4-pyrimidinyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1768436
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4432955
• LogD (pH = 7.4): 0.48419777
• Log P: 1.4745605
• 摩尔折射率: 84.0193 cm^3
• 极化性: 31.242382 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.16
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4