3-(prop-2-en-1-yl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 754990
• 分子式: C18H23NO3S
• 平均质量: 333.44512
• 单一同位素质量: 333.1398646
• SMILES: c1(C(=O)N2CC(C(=O)O)(CC=C)CCC2)scc2c1CCCC2
• Canonical SMILES: C=CCC1(CCCN(C1)C(=O)c1scc2c1CCCC2)C(=O)O
• InChI: InChI=1S/C18H23NO3S/c1-2-8-18(17(21)22)9-5-10-19(12-18)16(20)15-14-7-4-3-6-13(14)11-23-15/h2,11H,1,3-10,12H2,(H,21,22)
• InChIKey: SSDSTTZWDKWPEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(prop-2-en-1-yl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(prop-2-en-1-yl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.711897
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1537
• LogD (pH = 7.4): 1.3760227
• Log P: 4.0065556
• 摩尔折射率: 91.2769 cm^3
• 极化性: 34.447437 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: 3.74
• LOG S: -4.82
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4