4-(thian-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide

• ChemBase编号: 646362
• 分子式: C17H22F3N3O2S
• 平均质量: 389.4356896
• 单一同位素质量: 389.13848262
• SMILES: C(=O)(N1CCN(CC1)C1CCSCC1)Nc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCSCC1)Nc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C17H22F3N3O2S/c18-17(19,20)25-15-3-1-13(2-4-15)21-16(24)23-9-7-22(8-10-23)14-5-11-26-12-6-14/h1-4,14H,5-12H2,(H,21,24)
• InChIKey: SGMKOFVTLXIDHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(thian-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-(thian-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
• 别名: 4-(tetrahydro-2H-thiopyran-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.733227
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1173536
• LogD (pH = 7.4): 2.8614075
• Log P: 3.4556541
• 摩尔折射率: 92.9646 cm^3
• 极化性: 36.022804 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.41
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4