4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]-1-[2-(trifluoromethoxy)benzenesulfonyl]piperidine

• ChemBase编号: 726641
• 分子式: C19H22F3N5O4S
• 平均质量: 473.4692896
• 单一同位素质量: 473.13445987
• SMILES: S(=O)(=O)(c1c(OC(F)(F)F)cccc1)N1CCC(n2nnc(c2)C(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)S(=O)(=O)c1ccccc1OC(F)(F)F)N1CCCC1
• InChI: InChI=1S/C19H22F3N5O4S/c20-19(21,22)31-16-5-1-2-6-17(16)32(29,30)26-11-7-14(8-12-26)27-13-15(23-24-27)18(28)25-9-3-4-10-25/h1-2,5-6,13-14H,3-4,7-12H2
• InChIKey: DTDRDMAZWUVDKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]-1-[2-(trifluoromethoxy)benzenesulfonyl]piperidine
• IUPAC传统名: 4-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]-1-[2-(trifluoromethoxy)benzenesulfonyl]piperidine
• 别名: 4-[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]-1-{[2-(trifluoromethoxy)phenyl]sulfonyl}piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.404247
• LogD (pH = 7.4): 2.4042473
• Log P: 2.4042473
• 摩尔折射率: 115.9018 cm^3
• 极化性: 41.17246 Å^3
• 极化表面积: 97.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.02
• LOG S: -3.73
• 极化表面积: 97.63 Å^2
• 可自由旋转的化学键: 4