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

• ChemBase编号: 665065
• 分子式: C19H22F3N5O3S
• 平均质量: 457.4698896
• 单一同位素质量: 457.13954525
• SMILES: S(=O)(=O)(N1CCC(n2nnc(c2)C(=O)N2CCCC2)CC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)S(=O)(=O)c1cccc(c1)C(F)(F)F)N1CCCC1
• InChI: InChI=1S/C19H22F3N5O3S/c20-19(21,22)14-4-3-5-16(12-14)31(29,30)26-10-6-15(7-11-26)27-13-17(23-24-27)18(28)25-8-1-2-9-25/h3-5,12-13,15H,1-2,6-11H2
• InChIKey: WHXMKDJTZYKDJX-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-[3-(trifluoromethyl)benzenesulfonyl]piperidine
• IUPAC传统名: 4-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]-1-[3-(trifluoromethyl)benzenesulfonyl]piperidine
• 别名: 4-[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]-1-{[3-(trifluoromethyl)phenyl]sulfonyl}piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.850984
• LogD (pH = 7.4): 1.8509841
• Log P: 1.8509841
• 摩尔折射率: 118.8052 cm^3
• 极化性: 40.396744 Å^3
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.11
• LOG S: -4.54
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 3