1-(4-methyl-1H-pyrrole-2-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 333670
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: c1(C(=O)N2CC(C(=O)O)(CC=C(C)C)CCC2)[nH]cc(c1)C
• Canonical SMILES: CC(=CCC1(CCCN(C1)C(=O)c1[nH]cc(c1)C)C(=O)O)C
• InChI: InChI=1S/C17H24N2O3/c1-12(2)5-7-17(16(21)22)6-4-8-19(11-17)15(20)14-9-13(3)10-18-14/h5,9-10,18H,4,6-8,11H2,1-3H3,(H,21,22)
• InChIKey: HGVNGFYDRJGGIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-1H-pyrrole-2-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(4-methyl-1H-pyrrole-2-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-(3-methyl-2-buten-1-yl)-1-[(4-methyl-1H-pyrrol-2-yl)carbonyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.5195823
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7623193
• LogD (pH = 7.4): -0.008357215
• Log P: 2.7847228
• 摩尔折射率: 86.5378 cm^3
• 极化性: 32.447914 Å^3
• 极化表面积: 73.4 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: 3
• 质子供体: 2
• Log P: 1.44
• LOG S: -2.65
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4