5-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)-2,1,3-benzothiadiazole

• ChemBase编号: 399557
• 分子式: C20H18F3N3OS
• 平均质量: 405.4366296
• 单一同位素质量: 405.11226787
• SMILES: c12c(nsn1)ccc(c2)CN1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C20H18F3N3OS/c21-20(22,23)16-5-1-3-14(10-16)19(27)15-4-2-8-26(12-15)11-13-6-7-17-18(9-13)25-28-24-17/h1,3,5-7,9-10,15H,2,4,8,11-12H2
• InChIKey: KSRVQCQIJAWSBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)-2,1,3-benzothiadiazole
• IUPAC传统名: 5-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)-2,1,3-benzothiadiazole
• 别名: [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-piperidinyl][3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.359018
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0673811
• LogD (pH = 7.4): 4.6400595
• Log P: 4.9193773
• 摩尔折射率: 103.1018 cm^3
• 极化性: 39.114395 Å^3
• 极化表面积: 46.09 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: 4
• 质子供体: 0
• Log P: 4.98
• LOG S: -4.4
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4