methyl 3-{[2-(2-{4-[(propan-2-yl)carbamoyl]-1H-1,2,3-triazol-1-yl}ethyl)piperidin-1-yl]sulfonyl}thiophene-2-carboxylate

• ChemBase编号: 400704
• 分子式: C19H27N5O5S2
• 平均质量: 469.57818
• 单一同位素质量: 469.14536099
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)N1C(CCn2nnc(c2)C(=O)NC(C)C)CCCC1
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)N1CCCCC1CCn1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C19H27N5O5S2/c1-13(2)20-18(25)15-12-23(22-21-15)10-7-14-6-4-5-9-24(14)31(27,28)16-8-11-30-17(16)19(26)29-3/h8,11-14H,4-7,9-10H2,1-3H3,(H,20,25)
• InChIKey: IHOPXEASBRZQOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[2-(2-{4-[(propan-2-yl)carbamoyl]-1H-1,2,3-triazol-1-yl}ethyl)piperidin-1-yl]sulfonyl}thiophene-2-carboxylate
• IUPAC传统名: methyl 3-(2-{2-[4-(isopropylcarbamoyl)-1,2,3-triazol-1-yl]ethyl}piperidin-1-ylsulfonyl)thiophene-2-carboxylate
• 别名: methyl 3-{[2-(2-{4-[(isopropylamino)carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)-1-piperidinyl]sulfonyl}-2-thiophenecarboxylate

理论计算性质

JChem

• Acid pKa: 11.850225
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9953345
• LogD (pH = 7.4): 1.9953212
• Log P: 1.9953347
• 摩尔折射率: 127.722 cm^3
• 极化性: 44.975834 Å^3
• 极化表面积: 123.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.72
• 极化表面积: 123.49 Å^2
• 可自由旋转的化学键: 6