1-(3-methylthiophene-2-carbonyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 500299
• 分子式: C15H19NO3S
• 平均质量: 293.38126
• 单一同位素质量: 293.10856447
• SMILES: C(=O)(N1CC(C(=O)O)(CC=C)CCC1)c1c(ccs1)C
• Canonical SMILES: C=CCC1(CCCN(C1)C(=O)c1sccc1C)C(=O)O
• InChI: InChI=1S/C15H19NO3S/c1-3-6-15(14(18)19)7-4-8-16(10-15)13(17)12-11(2)5-9-20-12/h3,5,9H,1,4,6-8,10H2,2H3,(H,18,19)
• InChIKey: ISIPSQGILJPJPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylthiophene-2-carbonyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(3-methylthiophene-2-carbonyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-[(3-methyl-2-thienyl)carbonyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.6862307
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1927543
• LogD (pH = 7.4): 0.41489208
• Log P: 3.0677228
• 摩尔折射率: 78.8359 cm^3
• 极化性: 29.747152 Å^3
• 极化表面积: 57.61 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: 1
• Log P: 2.52
• LOG S: -3.49
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4