1-[2-(1,1-dioxo-1λ6-thiolan-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 665323
• 分子式: C26H26F3N3O5S
• 平均质量: 549.5619496
• 单一同位素质量: 549.15452661
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCc2cc(C(F)(F)F)ccc2)CCC1)C1CS(=O)(=O)CC1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCS(=O)(=O)C1)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H26F3N3O5S/c27-26(28,29)18-6-1-4-16(12-18)13-30-23(33)17-5-3-10-31(14-17)21-8-2-7-20-22(21)25(35)32(24(20)34)19-9-11-38(36,37)15-19/h1-2,4,6-8,12,17,19H,3,5,9-11,13-15H2,(H,30,33)
• InChIKey: VYCJONJNKDLODB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1,1-dioxo-1λ^6-thiolan-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(1,1-dioxo-1λ^6-thiolan-3-yl)-1,3-dioxoisoindol-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-[2-(1,1-dioxidotetrahydro-3-thienyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.695682
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0532613
• LogD (pH = 7.4): 2.053299
• Log P: 2.0532997
• 摩尔折射率: 134.7242 cm^3
• 极化性: 50.27754 Å^3
• 极化表面积: 103.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -6.61
• 极化表面积: 103.86 Å^2
• 可自由旋转的化学键: 5