N-[3-(4-{[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]amino}piperidin-1-yl)phenyl]-3-(trifluoromethyl)benzamide

• ChemBase编号: 404212
• 分子式: C24H28F3N3O3S
• 平均质量: 495.5576296
• 单一同位素质量: 495.18034743
• SMILES: S1(=O)(=O)CC(CNC2CCN(c3cc(NC(=O)c4cc(C(F)(F)F)ccc4)ccc3)CC2)CC1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)Nc1cccc(c1)N1CCC(CC1)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C24H28F3N3O3S/c25-24(26,27)19-4-1-3-18(13-19)23(31)29-21-5-2-6-22(14-21)30-10-7-20(8-11-30)28-15-17-9-12-34(32,33)16-17/h1-6,13-14,17,20,28H,7-12,15-16H2,(H,29,31)
• InChIKey: JTWYYRDISHUUIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]amino}piperidin-1-yl)phenyl]-3-(trifluoromethyl)benzamide
• IUPAC传统名: N-[3-(4-{[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]amino}piperidin-1-yl)phenyl]-3-(trifluoromethyl)benzamide
• 别名: N-[3-(4-{[(1,1-dioxidotetrahydro-3-thienyl)methyl]amino}-1-piperidinyl)phenyl]-3-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.153805
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6047914
• LogD (pH = 7.4): 0.35865235
• Log P: 2.5924134
• 摩尔折射率: 128.0984 cm^3
• 极化性: 47.788593 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.72
• LOG S: -6.05
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6