methyl 3-{[3-(3-chlorobenzoyl)piperidin-1-yl]sulfonyl}thiophene-2-carboxylate

• ChemBase编号: 414706
• 分子式: C18H18ClNO5S2
• 平均质量: 427.92222
• 单一同位素质量: 427.03149236
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)N1CC(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)N1CCCC(C1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C18H18ClNO5S2/c1-25-18(22)17-15(7-9-26-17)27(23,24)20-8-3-5-13(11-20)16(21)12-4-2-6-14(19)10-12/h2,4,6-7,9-10,13H,3,5,8,11H2,1H3
• InChIKey: CMNRVRIVDDFIIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[3-(3-chlorobenzoyl)piperidin-1-yl]sulfonyl}thiophene-2-carboxylate
• IUPAC传统名: methyl 3-[3-(3-chlorobenzoyl)piperidin-1-ylsulfonyl]thiophene-2-carboxylate
• 别名: methyl 3-{[3-(3-chlorobenzoyl)-1-piperidinyl]sulfonyl}-2-thiophenecarboxylate

理论计算性质

JChem

• Acid pKa: 16.089874
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.530289
• LogD (pH = 7.4): 3.530289
• Log P: 3.530289
• 摩尔折射率: 103.7743 cm^3
• 极化性: 40.699955 Å^3
• 极化表面积: 80.75 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: 6
• 质子供体: 0
• Log P: 4.03
• LOG S: -4.27
• 极化表面积: 80.75 Å^2
• 可自由旋转的化学键: 4