1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-3-[4-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 642368
• 分子式: C20H20F3NO3S
• 平均质量: 411.4379096
• 单一同位素质量: 411.11159917
• SMILES: c1(C(=O)N2CC(C(=O)c3ccc(C(F)(F)F)cc3)CCC2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H20F3NO3S/c1-28-12-16-8-9-17(27-16)19(26)24-10-2-3-14(11-24)18(25)13-4-6-15(7-5-13)20(21,22)23/h4-9,14H,2-3,10-12H2,1H3
• InChIKey: CVJIEVCEZGRALZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-3-[4-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-3-[4-(trifluoromethyl)benzoyl]piperidine
• 别名: (1-{5-[(methylthio)methyl]-2-furoyl}-3-piperidinyl)[4-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.3495
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.827713
• LogD (pH = 7.4): 3.827713
• Log P: 3.827713
• 摩尔折射率: 102.8664 cm^3
• 极化性: 37.867832 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.86
• LOG S: -6.19
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4