1-(1,4-dithiepan-6-yl)-3-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 424570
• 分子式: C18H22F3NOS2
• 平均质量: 389.4985896
• 单一同位素质量: 389.10949099
• SMILES: C(c1cc(C(=O)C2CN(C3CSCCSC3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)C1CSCCSC1
• InChI: InChI=1S/C18H22F3NOS2/c19-18(20,21)15-5-1-3-13(9-15)17(23)14-4-2-6-22(10-14)16-11-24-7-8-25-12-16/h1,3,5,9,14,16H,2,4,6-8,10-12H2
• InChIKey: DCCXCQVSFYYOAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-dithiepan-6-yl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-(1,4-dithiepan-6-yl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• 别名: [1-(1,4-dithiepan-6-yl)-3-piperidinyl][3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.358942
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1918169
• LogD (pH = 7.4): 2.9539638
• Log P: 4.0048847
• 摩尔折射率: 100.3662 cm^3
• 极化性: 37.828323 Å^3
• 极化表面积: 20.31 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: 2
• 质子供体: 0
• Log P: 4.4
• LOG S: -4.83
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3