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

• ChemBase编号: 623926
• 分子式: C21H25NO6S2
• 平均质量: 451.5563
• 单一同位素质量: 451.11232953
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)N1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)N1CCCC(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C21H25NO6S2/c1-14(2)28-17-8-4-6-15(12-17)19(23)16-7-5-10-22(13-16)30(25,26)18-9-11-29-20(18)21(24)27-3/h4,6,8-9,11-12,14,16H,5,7,10,13H2,1-3H3
• InChIKey: BLZUVWVPYJIODP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.092281
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.541956
• LogD (pH = 7.4): 3.541956
• Log P: 3.541956
• 摩尔折射率: 114.6001 cm^3
• 极化性: 44.976315 Å^3
• 极化表面积: 89.98 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: 7
• 质子供体: 0
• Log P: 4.29
• LOG S: -4.49
• 极化表面积: 89.98 Å^2
• 可自由旋转的化学键: 5