5-[3-(benzyloxy)piperidine-1-carbonyl]thiophene-2-carboxylic acid

• ChemBase编号: 562155
• 分子式: C18H19NO4S
• 平均质量: 345.41276
• 单一同位素质量: 345.10347909
• SMILES: c1(sc(cc1)C(=O)O)C(=O)N1CC(OCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C(=O)O)N1CCCC(C1)OCc1ccccc1
• InChI: InChI=1S/C18H19NO4S/c20-17(15-8-9-16(24-15)18(21)22)19-10-4-7-14(11-19)23-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,14H,4,7,10-12H2,(H,21,22)
• InChIKey: UNQUSSGTFHKLBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(benzyloxy)piperidine-1-carbonyl]thiophene-2-carboxylic acid
• IUPAC传统名: 5-[3-(benzyloxy)piperidine-1-carbonyl]thiophene-2-carboxylic acid
• 别名: 5-{[3-(benzyloxy)piperidin-1-yl]carbonyl}thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.293035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9277403
• LogD (pH = 7.4): -0.31036276
• Log P: 3.1172042
• 摩尔折射率: 91.7273 cm^3
• 极化性: 34.829475 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.17
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5