3-(3-methoxypropyl)-1-(3-methylthiophene-2-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 686155
• 分子式: C16H23NO4S
• 平均质量: 325.42312
• 单一同位素质量: 325.13477922
• SMILES: C(=O)(N1CC(C(=O)O)(CCC1)CCCOC)c1c(ccs1)C
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)c1sccc1C)C(=O)O
• InChI: InChI=1S/C16H23NO4S/c1-12-5-10-22-13(12)14(18)17-8-3-6-16(11-17,15(19)20)7-4-9-21-2/h5,10H,3-4,6-9,11H2,1-2H3,(H,19,20)
• InChIKey: RPRUVEBOXBUZQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.687549
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7043302
• LogD (pH = 7.4): -0.07353077
• Log P: 2.5781586
• 摩尔折射率: 85.4717 cm^3
• 极化性: 32.556976 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.98
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6