3-({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}amino)-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 346618
• 分子式: C15H18F3N3O2S
• 平均质量: 361.3825296
• 单一同位素质量: 361.10718249
• SMILES: S1(=O)(=O)CC(C=C1)NC1CCN(c2ncc(C(F)(F)F)cc2)CC1
• Canonical SMILES: O=S1(=O)C=CC(C1)NC1CCN(CC1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C15H18F3N3O2S/c16-15(17,18)11-1-2-14(19-9-11)21-6-3-12(4-7-21)20-13-5-8-24(22,23)10-13/h1-2,5,8-9,12-13,20H,3-4,6-7,10H2
• InChIKey: ABSSGINNHKHJPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}amino)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}amino)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.861946
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4658453
• LogD (pH = 7.4): 0.44955543
• Log P: 1.0759299
• 摩尔折射率: 85.2344 cm^3
• 极化性: 32.325684 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 1.55
• LOG S: -2.15
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4