3-ethyl-1-(5-methyl-4-phenylthiophene-3-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 760525
• 分子式: C20H23NO3S
• 平均质量: 357.46652
• 单一同位素质量: 357.1398646
• SMILES: c1(C(=O)N2CC(C(=O)O)(CCC2)CC)c(c(sc1)C)c1ccccc1
• Canonical SMILES: CCC1(CCCN(C1)C(=O)c1csc(c1c1ccccc1)C)C(=O)O
• InChI: InChI=1S/C20H23NO3S/c1-3-20(19(23)24)10-7-11-21(13-20)18(22)16-12-25-14(2)17(16)15-8-5-4-6-9-15/h4-6,8-9,12H,3,7,10-11,13H2,1-2H3,(H,23,24)
• InChIKey: RDIPDZNCWLXZFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-(5-methyl-4-phenylthiophene-3-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-(5-methyl-4-phenylthiophene-3-carbonyl)piperidine-3-carboxylic acid
• 别名: 3-ethyl-1-[(5-methyl-4-phenyl-3-thienyl)carbonyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.8351154
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8250237
• LogD (pH = 7.4): 2.0530355
• Log P: 4.5743675
• 摩尔折射率: 99.558 cm^3
• 极化性: 39.04102 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: 3.58
• LOG S: -4.86
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4