1-(5-methylthiophene-3-carbonyl)-3-propylpiperidine-3-carboxylic acid

• ChemBase编号: 721972
• 分子式: C15H21NO3S
• 平均质量: 295.39714
• 单一同位素质量: 295.12421454
• SMILES: c1(C(=O)N2CC(C(=O)O)(CCC2)CCC)cc(sc1)C
• Canonical SMILES: CCCC1(CCCN(C1)C(=O)c1csc(c1)C)C(=O)O
• InChI: InChI=1S/C15H21NO3S/c1-3-5-15(14(18)19)6-4-7-16(10-15)13(17)12-8-11(2)20-9-12/h8-9H,3-7,10H2,1-2H3,(H,18,19)
• InChIKey: VSIWCXYEHAOBNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methylthiophene-3-carbonyl)-3-propylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-(5-methylthiophene-3-carbonyl)-3-propylpiperidine-3-carboxylic acid
• 别名: 1-[(5-methyl-3-thienyl)carbonyl]-3-propylpiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.7219796
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5274928
• LogD (pH = 7.4): 0.7499821
• Log P: 3.3717108
• 摩尔折射率: 79.0228 cm^3
• 极化性: 29.993023 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: 2.65
• LOG S: -3.62
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4