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

• ChemBase编号: 758626
• 分子式: C19H25N5O5S2
• 平均质量: 467.5623
• 单一同位素质量: 467.12971093
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)N1CCC(n2nnc(c2)C(=O)NC2CCCC2)CC1
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)N1CCC(CC1)n1nnc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C19H25N5O5S2/c1-29-19(26)17-16(8-11-30-17)31(27,28)23-9-6-14(7-10-23)24-12-15(21-22-24)18(25)20-13-4-2-3-5-13/h8,11-14H,2-7,9-10H2,1H3,(H,20,25)
• InChIKey: JEMQXSZMGXQQIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 123.49 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 9
• 质子供体: 1
• Log P: 1.1
• LOG S: -5.36

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.83616
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.614722
• LogD (pH = 7.4): 1.6147082
• Log P: 1.6147223
• 摩尔折射率: 125.7222 cm^3
• 极化性: 44.2693 Å^3
• 极化表面积: 123.49 Å^2