3-(3-methoxypropyl)-1-[5-(propan-2-yl)thiophene-3-carbonyl]piperidine-3-carboxylic acid

• ChemBase编号: 595721
• 分子式: C18H27NO4S
• 平均质量: 353.47628
• 单一同位素质量: 353.16607935
• SMILES: c1(C(=O)N2CC(C(=O)O)(CCC2)CCCOC)cc(sc1)C(C)C
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)c1csc(c1)C(C)C)C(=O)O
• InChI: InChI=1S/C18H27NO4S/c1-13(2)15-10-14(11-24-15)16(20)19-8-4-6-18(12-19,17(21)22)7-5-9-23-3/h10-11,13H,4-9,12H2,1-3H3,(H,21,22)
• InChIKey: CBDXSXLRYOWCRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxypropyl)-1-[5-(propan-2-yl)thiophene-3-carbonyl]piperidine-3-carboxylic acid
• IUPAC传统名: 1-(5-isopropylthiophene-3-carbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• 别名: 1-[(5-isopropyl-3-thienyl)carbonyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.4844856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2555535
• LogD (pH = 7.4): 0.48826092
• Log P: 3.3097465
• 摩尔折射率: 94.6983 cm^3
• 极化性: 36.215496 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.77
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 7