1-[1-(5-chloro-2-methoxybenzenesulfonyl)piperidin-3-yl]-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 745069
• 分子式: C18H24ClN5O5S
• 平均质量: 457.93166
• 单一同位素质量: 457.11866757
• SMILES: S(=O)(=O)(c1cc(ccc1OC)Cl)N1CC(n2nnc(c2)C(=O)NCCOC)CCC1
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCCN(C1)S(=O)(=O)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C18H24ClN5O5S/c1-28-9-7-20-18(25)15-12-24(22-21-15)14-4-3-8-23(11-14)30(26,27)17-10-13(19)5-6-16(17)29-2/h5-6,10,12,14H,3-4,7-9,11H2,1-2H3,(H,20,25)
• InChIKey: MFFUGZSRPMKGHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-chloro-2-methoxybenzenesulfonyl)piperidin-3-yl]-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[1-(5-chloro-2-methoxybenzenesulfonyl)piperidin-3-yl]-N-(2-methoxyethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-{1-[(5-chloro-2-methoxyphenyl)sulfonyl]-3-piperidinyl}-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.693268
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2004626
• LogD (pH = 7.4): 1.2004434
• Log P: 1.2004629
• 摩尔折射率: 122.4845 cm^3
• 极化性: 43.26005 Å^3
• 极化表面积: 115.65 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: 2.17
• LOG S: -4.44
• 极化表面积: 115.65 Å^2
• 可自由旋转的化学键: 5