1-[(2-ethylpyrimidin-4-yl)methyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 611652
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C1(C(=O)O)(CN(Cc2nc(ncc2)CC)CCC1)CC=C(C)C
• Canonical SMILES: CCc1nccc(n1)CN1CCCC(C1)(CC=C(C)C)C(=O)O
• InChI: InChI=1S/C18H27N3O2/c1-4-16-19-10-7-15(20-16)12-21-11-5-8-18(13-21,17(22)23)9-6-14(2)3/h6-7,10H,4-5,8-9,11-13H2,1-3H3,(H,22,23)
• InChIKey: JOQQCVVQSKJIMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2441964
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37226602
• LogD (pH = 7.4): 0.31402642
• Log P: 0.37175515
• 摩尔折射率: 91.9246 cm^3
• 极化性: 35.30667 Å^3
• 极化表面积: 66.32 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: 2.45
• LOG S: -5.68
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6