1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-3-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 639535
• 分子式: C20H18F3NO4S
• 平均质量: 425.4214296
• 单一同位素质量: 425.09086372
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C20H18F3NO4S/c21-20(22,23)14-5-1-3-12(9-14)16(25)13-4-2-6-24(10-13)19(26)18-17-15(11-29-18)27-7-8-28-17/h1,3,5,9,11,13H,2,4,6-8,10H2
• InChIKey: UIFMYYVDFANDGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-3-[3-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-3-[3-(trifluoromethyl)benzoyl]piperidine
• 别名: [1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-3-piperidinyl][3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.254074
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5583577
• LogD (pH = 7.4): 3.5583577
• Log P: 3.5583577
• 摩尔折射率: 100.7958 cm^3
• 极化性: 37.36641 Å^3
• 极化表面积: 55.84 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: 4
• 质子供体: 0
• Log P: 3.86
• LOG S: -5.33
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 3