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

• ChemBase编号: 641965
• 分子式: C20H24F3N5O3S
• 平均质量: 471.4964696
• 单一同位素质量: 471.15519531
• SMILES: S(=O)(=O)(N1CC(Cn2nnc(C(=O)N3CCCC3)c2)CCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCN(C1)S(=O)(=O)c1cccc(c1)C(F)(F)F)N1CCCC1
• InChI: InChI=1S/C20H24F3N5O3S/c21-20(22,23)16-6-3-7-17(11-16)32(30,31)28-10-4-5-15(13-28)12-27-14-18(24-25-27)19(29)26-8-1-2-9-26/h3,6-7,11,14-15H,1-2,4-5,8-10,12-13H2
• InChIKey: BWVRZIZZYZCRMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]methyl}-1-[3-(trifluoromethyl)benzenesulfonyl]piperidine
• IUPAC传统名: 3-{[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]methyl}-1-[3-(trifluoromethyl)benzenesulfonyl]piperidine
• 别名: 3-{[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]methyl}-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): 2.3531415
• LogD (pH = 7.4): 2.3531415
• Log P: 2.3531415
• 摩尔折射率: 123.5244 cm^3
• 极化性: 42.20758 Å^3
• 极化表面积: 88.4 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: 7
• 质子供体: 0
• Log P: 2.15
• LOG S: -4.64
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 4