3-(3-methylbut-2-en-1-yl)-1-[2-(morpholin-4-yl)-2-oxoacetyl]piperidine-3-carboxylic acid

• ChemBase编号: 707874
• 分子式: C17H26N2O5
• 平均质量: 338.39874
• 单一同位素质量: 338.18417194
• SMILES: C(=O)(C(=O)N1CCOCC1)N1CC(C(=O)O)(CC=C(C)C)CCC1
• Canonical SMILES: CC(=CCC1(CCCN(C1)C(=O)C(=O)N1CCOCC1)C(=O)O)C
• InChI: InChI=1S/C17H26N2O5/c1-13(2)4-6-17(16(22)23)5-3-7-19(12-17)15(21)14(20)18-8-10-24-11-9-18/h4H,3,5-12H2,1-2H3,(H,22,23)
• InChIKey: CLQONBIVTDIQQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylbut-2-en-1-yl)-1-[2-(morpholin-4-yl)-2-oxoacetyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(3-methylbut-2-en-1-yl)-1-[2-(morpholin-4-yl)-2-oxoacetyl]piperidine-3-carboxylic acid
• 别名: 3-(3-methylbut-2-en-1-yl)-1-[morpholin-4-yl(oxo)acetyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.355446
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.37409118
• LogD (pH = 7.4): -2.1231973
• Log P: 0.79874504
• 摩尔折射率: 88.6748 cm^3
• 极化性: 34.04856 Å^3
• 极化表面积: 87.15 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: 5
• 质子供体: 1
• Log P: 0.0
• LOG S: -2.98
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4