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

• ChemBase编号: 771730
• 分子式: C17H21F2N5O4S
• 平均质量: 429.4415464
• 单一同位素质量: 429.12823162
• SMILES: S(=O)(=O)(N1CC(n2nnc(c2)C(=O)NCCOC)CCC1)c1cc(c(cc1)F)F
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCCN(C1)S(=O)(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C17H21F2N5O4S/c1-28-8-6-20-17(25)16-11-24(22-21-16)12-3-2-7-23(10-12)29(26,27)13-4-5-14(18)15(19)9-13/h4-5,9,11-12H,2-3,6-8,10H2,1H3,(H,20,25)
• InChIKey: RBBMMFFYKPKUQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.693268
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0394931
• LogD (pH = 7.4): 1.0394738
• Log P: 1.0394934
• 摩尔折射率: 111.6493 cm^3
• 极化性: 38.332752 Å^3
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.94
• LOG S: -4.64
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 5