1-[3-(dimethylamino)propanoyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 580797
• 分子式: C16H28N2O3
• 平均质量: 296.40512
• 单一同位素质量: 296.20999277
• SMILES: C1(C(=O)O)(CN(C(=O)CCN(C)C)CCC1)CC=C(C)C
• Canonical SMILES: CN(CCC(=O)N1CCCC(C1)(CC=C(C)C)C(=O)O)C
• InChI: InChI=1S/C16H28N2O3/c1-13(2)6-9-16(15(20)21)8-5-10-18(12-16)14(19)7-11-17(3)4/h6H,5,7-12H2,1-4H3,(H,20,21)
• InChIKey: HLKWIBPUCGDTSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(dimethylamino)propanoyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[3-(dimethylamino)propanoyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 1-(N,N-dimethyl-beta-alanyl)-3-(3-methyl-2-buten-1-yl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.45053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2111772
• LogD (pH = 7.4): -1.1873264
• Log P: -1.1840466
• 摩尔折射率: 84.3182 cm^3
• 极化性: 32.480007 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.29
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6