methyl 4-[(3-benzoylpiperidin-1-yl)methyl]thiophene-2-carboxylate

• ChemBase编号: 771585
• 分子式: C19H21NO3S
• 平均质量: 343.43994
• 单一同位素质量: 343.12421454
• SMILES: c1(scc(c1)CN1CC(C(=O)c2ccccc2)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1scc(c1)CN1CCCC(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C19H21NO3S/c1-23-19(22)17-10-14(13-24-17)11-20-9-5-8-16(12-20)18(21)15-6-3-2-4-7-15/h2-4,6-7,10,13,16H,5,8-9,11-12H2,1H3
• InChIKey: AQQUNLDDZJZOOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(3-benzoylpiperidin-1-yl)methyl]thiophene-2-carboxylate
• IUPAC传统名: methyl 4-[(3-benzoylpiperidin-1-yl)methyl]thiophene-2-carboxylate
• 别名: methyl 4-[(3-benzoyl-1-piperidinyl)methyl]-2-thiophenecarboxylate

理论计算性质

JChem

• Acid pKa: 16.49467
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0305753
• LogD (pH = 7.4): 3.5670912
• Log P: 3.814258
• 摩尔折射率: 95.5609 cm^3
• 极化性: 36.756134 Å^3
• 极化表面积: 46.61 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: 0
• Log P: 3.31
• LOG S: -3.52
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6