methyl 2-[(3-{4-[(2-methylpropyl)carbamoyl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)sulfonyl]benzoate

• ChemBase编号: 724412
• 分子式: C20H27N5O5S
• 平均质量: 449.52388
• 单一同位素质量: 449.17328999
• SMILES: S(=O)(=O)(N1CC(n2nnc(c2)C(=O)NCC(C)C)CCC1)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1S(=O)(=O)N1CCCC(C1)n1nnc(c1)C(=O)NCC(C)C
• InChI: InChI=1S/C20H27N5O5S/c1-14(2)11-21-19(26)17-13-25(23-22-17)15-7-6-10-24(12-15)31(28,29)18-9-5-4-8-16(18)20(27)30-3/h4-5,8-9,13-15H,6-7,10-12H2,1-3H3,(H,21,26)
• InChIKey: YTFNZDSRFHRSSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(3-{4-[(2-methylpropyl)carbamoyl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)sulfonyl]benzoate
• IUPAC传统名: methyl 2-(3-{4-[(2-methylpropyl)carbamoyl]-1,2,3-triazol-1-yl}piperidin-1-ylsulfonyl)benzoate
• 别名: methyl 2-[(3-{4-[(isobutylamino)carbonyl]-1H-1,2,3-triazol-1-yl}-1-piperidinyl)sulfonyl]benzoate

理论计算性质

JChem

• Acid pKa: 11.719717
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0488448
• LogD (pH = 7.4): 2.0488267
• Log P: 2.048845
• 摩尔折射率: 125.9425 cm^3
• 极化性: 44.358746 Å^3
• 极化表面积: 123.49 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: 9
• 质子供体: 1
• Log P: 1.97
• LOG S: -5.07
• 极化表面积: 123.49 Å^2
• 可自由旋转的化学键: 5